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

• ChemBase编号: 522598
• 分子式: C24H32N6O
• 平均质量: 420.55048
• 单一同位素质量: 420.26375967
• SMILES: c1(c2c(ncn1)CCC2)N1CCC(N2CC(C(=O)NCc3ncccc3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1ncnc2c1CCC2)NCc1ccccn1
• InChI: InChI=1S/C24H32N6O/c31-24(26-15-19-6-1-2-11-25-19)18-5-4-12-30(16-18)20-9-13-29(14-10-20)23-21-7-3-8-22(21)27-17-28-23/h1-2,6,11,17-18,20H,3-5,7-10,12-16H2,(H,26,31)
• InChIKey: WSNOKGMXJOHZOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.10347
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7845467
• LogD (pH = 7.4): -0.20864971
• Log P: 1.8946686
• 摩尔折射率: 122.2532 cm^3
• 极化性: 46.384407 Å^3
• 极化表面积: 74.25 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: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.08
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5