1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}piperidine-3-carboxamide

• ChemBase编号: 670692
• 分子式: C25H29N7O
• 平均质量: 443.54406
• 单一同位素质量: 443.24335858
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)NCc2n3c(nn2)CCC3)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1)NCc1nnc2n1CCC2
• InChI: InChI=1S/C25H29N7O/c33-25(26-15-22-30-29-21-12-6-14-32(21)22)18-9-5-13-31(16-18)24-19-10-4-11-20(19)27-23(28-24)17-7-2-1-3-8-17/h1-3,7-8,18H,4-6,9-16H2,(H,26,33)
• InChIKey: GUVTVXXOCNFLQG-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-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}piperidine-3-carboxamide
• 别名: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.194155
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.640098
• LogD (pH = 7.4): 3.0247822
• Log P: 3.0327876
• 摩尔折射率: 139.623 cm^3
• 极化性: 48.12371 Å^3
• 极化表面积: 88.83 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: 6
• 质子供体: 1
• Log P: 2.21
• LOG S: -6.61
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5