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

• ChemBase编号: 469963
• 分子式: C19H19N7O2
• 平均质量: 377.39986
• 单一同位素质量: 377.16002288
• SMILES: c12c(nc([nH]c1=O)c1cnccc1)CN(C(=O)c1cnc(nc1)NCC)CC2
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1cccnc1
• InChI: InChI=1S/C19H19N7O2/c1-2-21-19-22-9-13(10-23-19)18(28)26-7-5-14-15(11-26)24-16(25-17(14)27)12-4-3-6-20-8-12/h3-4,6,8-10H,2,5,7,11H2,1H3,(H,21,22,23)(H,24,25,27)
• InChIKey: USAIWDBPPQNDRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.951107
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.42266047
• LogD (pH = 7.4): -0.4313978
• Log P: -0.42072454
• 摩尔折射率: 106.0728 cm^3
• 极化性: 38.05974 Å^3
• 极化表面积: 112.47 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: 6
• 质子供体: 2
• Log P: -0.39
• LOG S: -2.93
• 极化表面积: 116.76 Å^2
• 可自由旋转的化学键: 4