5-chloro-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 606146
• 分子式: C16H17ClN4O2
• 平均质量: 332.78478
• 单一同位素质量: 332.10400348
• SMILES: c1(cc(c(=O)[nH]c1)Cl)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C16H17ClN4O2/c1-9-13(12-2-3-18-5-11(12)7-19-9)8-21-15(22)10-4-14(17)16(23)20-6-10/h4,6-7,18H,2-3,5,8H2,1H3,(H,20,23)(H,21,22)
• InChIKey: BCXTXWYLQBHJQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-6-oxo-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-6-oxo-1,6-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.402875
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.2565646
• LogD (pH = 7.4): -1.720988
• Log P: -0.6376769
• 摩尔折射率: 89.1595 cm^3
• 极化性: 33.408222 Å^3
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.5
• LOG S: -0.36
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 3