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

• ChemBase编号: 701385
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)NC2CC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1)NC1CC1
• InChI: InChI=1S/C22H26N4O/c27-22(23-17-11-12-17)16-8-5-13-26(14-16)21-18-9-4-10-19(18)24-20(25-21)15-6-2-1-3-7-15/h1-3,6-7,16-17H,4-5,8-14H2,(H,23,27)
• InChIKey: FRKKORYZFZPZRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.439498
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7970989
• LogD (pH = 7.4): 4.181312
• Log P: 4.189311
• 摩尔折射率: 117.4909 cm^3
• 极化性: 40.91458 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.73
• LOG S: -5.83
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4