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

• ChemBase编号: 313512
• 分子式: C24H27N5OS
• 平均质量: 433.56908
• 单一同位素质量: 433.19363151
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)NCCc2ncsc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1)NCCc1cscn1
• InChI: InChI=1S/C24H27N5OS/c30-24(25-12-11-19-15-31-16-26-19)18-8-5-13-29(14-18)23-20-9-4-10-21(20)27-22(28-23)17-6-2-1-3-7-17/h1-3,6-7,15-16,18H,4-5,8-14H2,(H,25,30)
• InChIKey: HKJFBLRXQGXCRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.178942
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9913113
• LogD (pH = 7.4): 4.3755717
• Log P: 4.383571
• 摩尔折射率: 134.2779 cm^3
• 极化性: 47.165005 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.82
• LOG S: -6.88
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6