N,5-dimethyl-N-(quinolin-5-ylmethyl)pyrazine-2-carboxamide

• ChemBase编号: 516643
• 分子式: C17H16N4O
• 平均质量: 292.33514
• 单一同位素质量: 292.13241115
• SMILES: C(=O)(c1ncc(nc1)C)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: Cc1cnc(cn1)C(=O)N(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C17H16N4O/c1-12-9-20-16(10-19-12)17(22)21(2)11-13-5-3-7-15-14(13)6-4-8-18-15/h3-10H,11H2,1-2H3
• InChIKey: GXNIBVIDEIYVCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-(quinolin-5-ylmethyl)pyrazine-2-carboxamide
• IUPAC传统名: N,5-dimethyl-N-(quinolin-5-ylmethyl)pyrazine-2-carboxamide
• 别名: N,5-dimethyl-N-(5-quinolinylmethyl)-2-pyrazinecarboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2171568
• LogD (pH = 7.4): 1.2350087
• Log P: 1.2352417
• 摩尔折射率: 83.3694 cm^3
• 极化性: 33.036922 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.97
• LOG S: -2.16
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3