1-{2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 562436
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(c2c(nc(n1)C)CNCC2)N1CCC(C(=O)NCc2ncccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)nc2c1CCNC2)NCc1ccccn1
• InChI: InChI=1S/C20H26N6O/c1-14-24-18-13-21-9-5-17(18)19(25-14)26-10-6-15(7-11-26)20(27)23-12-16-4-2-3-8-22-16/h2-4,8,15,21H,5-7,9-13H2,1H3,(H,23,27)
• InChIKey: WDBIPUXWKGXHGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1-(2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.9808655
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1019534
• LogD (pH = 7.4): 0.6523158
• Log P: 1.2513846
• 摩尔折射率: 105.1585 cm^3
• 极化性: 39.747185 Å^3
• 极化表面积: 83.04 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: 5
• 质子供体: 2
• Log P: -0.99
• LOG S: -1.04
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 4