7-[2-(methylamino)pyridine-3-carbonyl]-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 520620
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)c1c(nccc1)NC)CC2
• Canonical SMILES: CNc1ncccc1C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1
• InChI: InChI=1S/C20H19N5O2/c1-21-18-15(8-5-10-22-18)20(27)25-11-9-14-16(12-25)23-17(24-19(14)26)13-6-3-2-4-7-13/h2-8,10H,9,11-12H2,1H3,(H,21,22)(H,23,24,26)
• InChIKey: OIXPVEQFAJXEFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(methylamino)pyridine-3-carbonyl]-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[2-(methylamino)pyridine-3-carbonyl]-2-phenyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-{[2-(methylamino)pyridin-3-yl]carbonyl}-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.006133
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4953204
• LogD (pH = 7.4): 1.6986581
• Log P: 1.7116494
• 摩尔折射率: 105.0274 cm^3
• 极化性: 37.964256 Å^3
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.45
• LOG S: -3.93
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 3