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

• ChemBase编号: 403815
• 分子式: C16H17ClN4O2
• 平均质量: 332.78478
• 单一同位素质量: 332.10400348
• SMILES: c1(c(=O)[nH]cc(c1)Cl)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: Clc1c[nH]c(=O)c(c1)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C16H17ClN4O2/c1-9-14(12-2-3-18-5-10(12)6-19-9)8-21-16(23)13-4-11(17)7-20-15(13)22/h4,6-7,18H,2-3,5,8H2,1H3,(H,20,22)(H,21,23)
• InChIKey: GYERHMVRCDKURK-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]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.399146
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.2564845
• LogD (pH = 7.4): -1.720869
• Log P: -0.6391451
• 摩尔折射率: 89.1595 cm^3
• 极化性: 33.40108 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: -1.52
• LOG S: -0.34
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 3