N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-6-methyl-4-(4-methyl-1H-imidazol-5-yl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase ID: 569127
• Molecular Formular: C18H22N6O2S
• Molecular Mass: 386.47128
• Monoisotopic Mass: 386.15249497
• SMILES: C1(=C(NC(=O)NC1c1c(nc[nH]1)C)C)C(=O)NCCc1nc2c(s1)CCC2
• Canonical SMILES: O=C1NC(=C(C(N1)c1[nH]cnc1C)C(=O)NCCc1sc2c(n1)CCC2)C
• InChI: InChI=1S/C18H22N6O2S/c1-9-14(16(24-18(26)22-9)15-10(2)20-8-21-15)17(25)19-7-6-13-23-11-4-3-5-12(11)27-13/h8,16H,3-7H2,1-2H3,(H,19,25)(H,20,21)(H2,22,24,26)
• InChIKey: WMFJCGVCBNZZSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.340869
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.1604447
• LogD (pH = 7.4): -0.4761324
• Log P: -0.43861225
• Molar Refractivity: 102.3018 cm^3
• Polarizability: 38.310345 Å^3
• Polar Surface Area: 111.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.45
• LOG S: -3.26
• Polar Surface Area: 111.8 Å^2
• Rotatable Bonds: 5