3-(1-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperidin-3-yl)propanamide

• ChemBase编号: 741163
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(nc(nc2c1CCNC2)c1ccccc1)N1CC(CCC(=O)N)CCC1
• Canonical SMILES: NC(=O)CCC1CCCN(C1)c1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C21H27N5O/c22-19(27)9-8-15-5-4-12-26(14-15)21-17-10-11-23-13-18(17)24-20(25-21)16-6-2-1-3-7-16/h1-3,6-7,15,23H,4-5,8-14H2,(H2,22,27)
• InChIKey: VHXLJOBUECVNDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperidin-3-yl)propanamide
• IUPAC传统名: 3-(1-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperidin-3-yl)propanamide
• 别名: 3-[1-(2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperidin-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 16.075045
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3411708
• LogD (pH = 7.4): 2.0965638
• Log P: 2.8926706
• 摩尔折射率: 118.2141 cm^3
• 极化性: 41.40488 Å^3
• 极化表面积: 84.14 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: 0.87
• LOG S: -2.61
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5