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编号: 569127
• 分子式: C18H22N6O2S
• 平均质量: 386.47128
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 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
• 别名: 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

理论计算性质

JChem

• Acid pKa: 12.340869
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.1604447
• LogD (pH = 7.4): -0.4761324
• Log P: -0.43861225
• 摩尔折射率: 102.3018 cm^3
• 极化性: 38.310345 Å^3
• 极化表面积: 111.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 1.45
• LOG S: -3.26
• 极化表面积: 111.8 Å^2
• 可自由旋转的化学键: 5