1-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 677062
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: N1(C(=O)CC(c2c1cccc2)C(=O)NCc1ncc(nc1)C)C
• Canonical SMILES: O=C(C1CC(=O)N(c2c1cccc2)C)NCc1cnc(cn1)C
• InChI: InChI=1S/C17H18N4O2/c1-11-8-19-12(9-18-11)10-20-17(23)14-7-16(22)21(2)15-6-4-3-5-13(14)15/h3-6,8-9,14H,7,10H2,1-2H3,(H,20,23)
• InChIKey: HVTLTGNCMSVPBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 1-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-oxo-3,4-dihydroquinoline-4-carboxamide
• 别名: 1-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.482024
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.47788194
• LogD (pH = 7.4): -0.4778673
• Log P: -0.4778668
• 摩尔折射率: 84.6287 cm^3
• 极化性: 32.624073 Å^3
• 极化表面积: 75.19 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: -0.15
• LOG S: -2.65
• 极化表面积: 75.19 Å^2