3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)propanamide

• ChemBase ID: 652479
• Molecular Formular: C15H18N6O2S
• Molecular Mass: 346.40742
• Monoisotopic Mass: 346.12119485
• SMILES: c12n(nc(s1)C)cc(n2)CNC(=O)CCn1c(=O)nc(cc1C)C
• Canonical SMILES: O=C(CCn1c(C)cc(nc1=O)C)NCc1nc2n(c1)nc(s2)C
• InChI: InChI=1S/C15H18N6O2S/c1-9-6-10(2)20(14(23)17-9)5-4-13(22)16-7-12-8-21-15(18-12)24-11(3)19-21/h6,8H,4-5,7H2,1-3H3,(H,16,22)
• InChIKey: HLMAVGSDZHTUOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)propanamide
• IUPAC Traditional name: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)propanamide
• Synonyms: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.791005
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.096045956
• LogD (pH = 7.4): -0.09441283
• Log P: -0.09439195
• Molar Refractivity: 111.8562 cm^3
• Polarizability: 33.554977 Å^3
• Polar Surface Area: 91.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.4
• LOG S: -2.07
• Polar Surface Area: 94.18 Å^2
• Rotatable Bonds: 5