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

• ChemBase编号: 541851
• 分子式: C25H27N5O
• 平均质量: 413.51478
• 单一同位素质量: 413.22156051
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)NCc2ncccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1)NCc1ccccn1
• InChI: InChI=1S/C25H27N5O/c31-25(27-16-20-11-4-5-14-26-20)19-10-7-15-30(17-19)24-21-12-6-13-22(21)28-23(29-24)18-8-2-1-3-9-18/h1-5,8-9,11,14,19H,6-7,10,12-13,15-17H2,(H,27,31)
• InChIKey: XSEJGBWKPXOCPR-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-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-N-(2-pyridinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.060852
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9938796
• LogD (pH = 7.4): 4.396473
• Log P: 4.4047112
• 摩尔折射率: 132.2132 cm^3
• 极化性: 46.657337 Å^3
• 极化表面积: 71.01 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: 1
• Log P: 3.8
• LOG S: -6.49
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5