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

• ChemBase编号: 450294
• 分子式: C23H26N6O
• 平均质量: 402.49214
• 单一同位素质量: 402.21680948
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)NCc2ncc[nH]2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1)NCc1ncc[nH]1
• InChI: InChI=1S/C23H26N6O/c30-23(26-14-20-24-11-12-25-20)17-8-5-13-29(15-17)22-18-9-4-10-19(18)27-21(28-22)16-6-2-1-3-7-16/h1-3,6-7,11-12,17H,4-5,8-10,13-15H2,(H,24,25)(H,26,30)
• InChIKey: KARREVKNXAXUGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.538745
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.434286
• LogD (pH = 7.4): 3.4562702
• Log P: 3.4898274
• 摩尔折射率: 127.1741 cm^3
• 极化性: 44.36374 Å^3
• 极化表面积: 86.8 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: 2
• Log P: 1.79
• LOG S: -3.66
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5