N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 492687
• 分子式: C24H27N5OS
• 平均质量: 433.56908
• 单一同位素质量: 433.19363151
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)NCc2nc(cs2)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)NCc1scc(n1)C
• InChI: InChI=1S/C24H27N5OS/c1-16-15-31-21(26-16)14-25-24(30)18-10-12-29(13-11-18)23-19-8-5-9-20(19)27-22(28-23)17-6-3-2-4-7-17/h2-4,6-7,15,18H,5,8-14H2,1H3,(H,25,30)
• InChIKey: RKVRPBDBCJSTPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carboxamide
• 别名: N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.379468
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8878238
• LogD (pH = 7.4): 4.2765894
• Log P: 4.2847176
• 摩尔折射率: 134.1732 cm^3
• 极化性: 47.08273 Å^3
• 极化表面积: 71.01 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: 1
• Log P: 3.37
• LOG S: -7.03
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5