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

• ChemBase编号: 645245
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)c1cnc(nc1)NCC)CC2
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1
• InChI: InChI=1S/C20H20N6O2/c1-2-21-20-22-10-14(11-23-20)19(28)26-9-8-15-16(12-26)24-17(25-18(15)27)13-6-4-3-5-7-13/h3-7,10-11H,2,8-9,12H2,1H3,(H,21,22,23)(H,24,25,27)
• InChIKey: GSJRXPBGCWMKKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.006041
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7967401
• LogD (pH = 7.4): 0.7875447
• Log P: 0.7969479
• 摩尔折射率: 108.2297 cm^3
• 极化性: 38.929974 Å^3
• 极化表面积: 99.58 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: 0.69
• LOG S: -2.53
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 4