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

• ChemBase编号: 839413
• 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)NCCc2ncsc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)NCCc1cscn1
• InChI: InChI=1S/C24H27N5OS/c30-24(25-12-9-19-15-31-16-26-19)18-10-13-29(14-11-18)23-20-7-4-8-21(20)27-22(28-23)17-5-2-1-3-6-17/h1-3,5-6,15-16,18H,4,7-14H2,(H,25,30)
• InChIKey: LBQRVVHERUKYJJ-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-4-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-4-carboxamide
• 别名: 1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-N-[2-(1,3-thiazol-4-yl)ethyl]-4-piperidinecarboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -6.88
• 极化表面积: 71.01 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.13926
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8414972
• LogD (pH = 7.4): 4.229513
• Log P: 4.237632
• 摩尔折射率: 134.4319 cm^3
• 极化性: 47.165016 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6