N-(6-chloropyridin-3-yl)-4-oxo-2-(pyridin-2-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide

• ChemBase编号: 461596
• 分子式: C18H15ClN6O2
• 平均质量: 382.8037
• 单一同位素质量: 382.09450143
• SMILES: c12c(nc([nH]c1=O)c1ncccc1)CN(C(=O)Nc1cnc(Cl)cc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1ccccn1)Nc1ccc(nc1)Cl
• InChI: InChI=1S/C18H15ClN6O2/c19-15-5-4-11(9-21-15)22-18(27)25-8-6-12-14(10-25)23-16(24-17(12)26)13-3-1-2-7-20-13/h1-5,7,9H,6,8,10H2,(H,22,27)(H,23,24,26)
• InChIKey: KPURRPLCWZFRDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-chloropyridin-3-yl)-4-oxo-2-(pyridin-2-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide
• IUPAC传统名: N-(6-chloropyridin-3-yl)-4-oxo-2-(pyridin-2-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide
• 别名: N-(6-chloropyridin-3-yl)-4-oxo-2-pyridin-2-yl-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7(3H)-carboxamide

理论计算性质

JChem

• Acid pKa: 8.691252
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0394624
• LogD (pH = 7.4): 1.0211939
• Log P: 1.040338
• 摩尔折射率: 102.3186 cm^3
• 极化性: 37.421783 Å^3
• 极化表面积: 99.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.57
• LOG S: -3.33
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 2