6-methyl-4-(4-methyl-1H-imidazol-5-yl)-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase ID: 390242
• Molecular Formular: C16H18N8O2S
• Molecular Mass: 386.43152
• Monoisotopic Mass: 386.12734286
• SMILES: c12n(nc(s1)C)cc(n2)CNC(=O)C1=C(NC(=O)NC1c1c(nc[nH]1)C)C
• Canonical SMILES: O=C1NC(=C(C(N1)c1[nH]cnc1C)C(=O)NCc1nc2n(c1)nc(s2)C)C
• InChI: InChI=1S/C16H18N8O2S/c1-7-11(13(22-15(26)20-7)12-8(2)18-6-19-12)14(25)17-4-10-5-24-16(21-10)27-9(3)23-24/h5-6,13H,4H2,1-3H3,(H,17,25)(H,18,19)(H2,20,22,26)
• InChIKey: HGEATVFNANLEIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-4-(4-methyl-1H-imidazol-5-yl)-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC Traditional name: 4-methyl-6-(5-methyl-3H-imidazol-4-yl)-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-2-oxo-3,6-dihydro-1H-pyrimidine-5-carboxamide
• Synonyms: 6-methyl-4-(4-methyl-1H-imidazol-5-yl)-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.247106
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.1303906
• LogD (pH = 7.4): -1.4451704
• Log P: -1.4076371
• Molar Refractivity: 120.1411 cm^3
• Polarizability: 36.659786 Å^3
• Polar Surface Area: 129.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -0.56
• LOG S: -2.85
• Polar Surface Area: 129.1 Å^2
• Rotatable Bonds: 4