2,6-dimethyl-N-[1-(pyrazin-2-yl)propan-2-yl]quinoline-3-carboxamide

• ChemBase编号: 865383
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c1(C(=O)NC(Cc2nccnc2)C)c(nc2c(c1)cc(cc2)C)C
• Canonical SMILES: CC(NC(=O)c1cc2cc(C)ccc2nc1C)Cc1cnccn1
• InChI: InChI=1S/C19H20N4O/c1-12-4-5-18-15(8-12)10-17(14(3)23-18)19(24)22-13(2)9-16-11-20-6-7-21-16/h4-8,10-11,13H,9H2,1-3H3,(H,22,24)
• InChIKey: WXFMTLWNODFRLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-[1-(pyrazin-2-yl)propan-2-yl]quinoline-3-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-[1-(pyrazin-2-yl)propan-2-yl]quinoline-3-carboxamide
• 别名: 2,6-dimethyl-N-(1-methyl-2-pyrazin-2-ylethyl)quinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.775395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8585087
• LogD (pH = 7.4): 1.8739951
• Log P: 1.8741963
• 摩尔折射率: 92.4819 cm^3
• 极化性: 36.641422 Å^3
• 极化表面积: 67.77 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: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.33
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4