2-chloro-N-(5,7-dimethyl-1,8-naphthyridin-2-yl)pyridine-3-carboxamide

• ChemBase编号: 82447
• 分子式: C16H13ClN4O
• 平均质量: 312.75362
• 单一同位素质量: 312.07778874
• SMILES: n1c(ccc2c1nc(cc2C)C)NC(=O)c1c(nccc1)Cl
• Canonical SMILES: Cc1cc(C)c2c(n1)nc(cc2)NC(=O)c1cccnc1Cl
• InChI: InChI=1S/C16H13ClN4O/c1-9-8-10(2)19-15-11(9)5-6-13(20-15)21-16(22)12-4-3-7-18-14(12)17/h3-8H,1-2H3,(H,19,20,21,22)
• InChIKey: OETFSDWMHWZALU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-(5,7-dimethyl-1,8-naphthyridin-2-yl)pyridine-3-carboxamide
• IUPAC传统名: 2-chloro-N-(5,7-dimethyl-1,8-naphthyridin-2-yl)pyridine-3-carboxamide
• 别名: N3-(5,7-dimethyl[1,8]naphthyridin-2-yl)-2-chloronicotinamide

登记号

• MDL号: MFCD00103273
• PubChem SID: 162069566
• PubChem CID: 2778573

理论计算性质

• Acid pKa: 9.128908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1757157
• LogD (pH = 7.4): 3.1682858
• Log P: 3.175916
• 摩尔折射率: 88.5841 cm^3
• 极化性: 32.56484 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true