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

• ChemBase编号: 389947
• 分子式: C17H19ClN6O2
• 平均质量: 374.82476
• 单一同位素质量: 374.12580156
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)Nc1cnc(Cl)cc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N1CCOCC1)Nc1ccc(nc1)Cl
• InChI: InChI=1S/C17H19ClN6O2/c18-15-2-1-12(9-19-15)22-17(25)24-4-3-13-14(10-24)20-11-21-16(13)23-5-7-26-8-6-23/h1-2,9,11H,3-8,10H2,(H,22,25)
• InChIKey: FNXQWFGFIXIJDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.087467
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3208508
• LogD (pH = 7.4): 1.3374124
• Log P: 1.3376364
• 摩尔折射率: 100.9812 cm^3
• 极化性: 36.68332 Å^3
• 极化表面积: 83.48 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: 1
• Log P: 0.21
• LOG S: -3.42
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 2