4-{2-amino-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}-N-(4-methylpyridin-2-yl)-4-oxobutanamide

• ChemBase编号: 671563
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)CCC(=O)Nc1nccc(c1)C)CC2
• Canonical SMILES: O=C(Nc1nccc(c1)C)CCC(=O)N1CCc2c(C1)nc([nH]c2=O)N
• InChI: InChI=1S/C17H20N6O3/c1-10-4-6-19-13(8-10)21-14(24)2-3-15(25)23-7-5-11-12(9-23)20-17(18)22-16(11)26/h4,6,8H,2-3,5,7,9H2,1H3,(H,19,21,24)(H3,18,20,22,26)
• InChIKey: GICBFEWKEBMFCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-amino-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}-N-(4-methylpyridin-2-yl)-4-oxobutanamide
• IUPAC传统名: 4-{2-amino-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}-N-(4-methylpyridin-2-yl)-4-oxobutanamide
• 别名: 4-(2-amino-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7(3H)-yl)-N-(4-methylpyridin-2-yl)-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 9.080544
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.72294843
• LogD (pH = 7.4): -0.63261604
• Log P: -0.62327045
• 摩尔折射率: 96.5032 cm^3
• 极化性: 35.31551 Å^3
• 极化表面积: 129.78 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: 3
• Log P: 0.49
• LOG S: -2.22
• 极化表面积: 134.07 Å^2
• 可自由旋转的化学键: 4