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

• ChemBase编号: 709788
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(c(=O)[nH]c(c(c1)C(=O)C)C)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(c1cc(C(=O)C)c([nH]c1=O)C)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H22N4O3/c1-10-17(14-4-5-20-7-13(14)8-21-10)9-22-18(25)16-6-15(12(3)24)11(2)23-19(16)26/h6,8,20H,4-5,7,9H2,1-3H3,(H,22,25)(H,23,26)
• InChIKey: XJDACPIPGHRLSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-6-methyl-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-acetyl-6-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: 5-acetyl-6-methyl-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: 10.211082
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.8041112
• LogD (pH = 7.4): -2.271471
• Log P: -0.9923386
• 摩尔折射率: 99.8127 cm^3
• 极化性: 37.142296 Å^3
• 极化表面积: 100.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.58
• LOG S: -0.45
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 4