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

• ChemBase编号: 463789
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C18H22N4O2/c1-10-6-15(18(24)22-11(10)2)17(23)21-9-16-12(3)20-8-13-7-19-5-4-14(13)16/h6,8,19H,4-5,7,9H2,1-3H3,(H,21,23)(H,22,24)
• InChIKey: BCZXVCFRLSMXSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-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: 5,6-dimethyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: 5,6-dimethyl-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: 11.006801
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.3260498
• LogD (pH = 7.4): -1.7937459
• Log P: -0.29731938
• 摩尔折射率: 94.5444 cm^3
• 极化性: 35.21238 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: -0.53
• LOG S: -1.14
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 3