2,8-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]quinoline-3-carboxamide

• ChemBase编号: 539105
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: c1(c(nc2c(c1)cccc2C)C)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CNC(=O)c1cc2cccc(c2nc1C)C
• InChI: InChI=1S/C18H18N4O/c1-11-5-4-6-14-7-16(13(3)22-17(11)14)18(23)21-10-15-9-19-12(2)8-20-15/h4-9H,10H2,1-3H3,(H,21,23)
• InChIKey: VWWIJCMJOGOFQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,8-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]quinoline-3-carboxamide
• IUPAC传统名: 2,8-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]quinoline-3-carboxamide
• 别名: 2,8-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]quinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.476615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3399894
• LogD (pH = 7.4): 1.3518256
• Log P: 1.3519787
• 摩尔折射率: 87.9552 cm^3
• 极化性: 34.719044 Å^3
• 极化表面积: 67.77 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: 1
• Log P: 2.11
• LOG S: -3.24
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 3