N-[cyclopropyl(4-methylpyridin-2-yl)methyl]quinoxaline-6-carboxamide

• ChemBase编号: 856997
• 分子式: C19H18N4O
• 平均质量: 318.37242
• 单一同位素质量: 318.14806122
• SMILES: N(C(=O)c1cc2nccnc2cc1)C(C1CC1)c1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)C(C1CC1)NC(=O)c1ccc2c(c1)nccn2
• InChI: InChI=1S/C19H18N4O/c1-12-6-7-20-17(10-12)18(13-2-3-13)23-19(24)14-4-5-15-16(11-14)22-9-8-21-15/h4-11,13,18H,2-3H2,1H3,(H,23,24)
• InChIKey: XBPOESVXZTYPGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]quinoxaline-6-carboxamide
• IUPAC传统名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]quinoxaline-6-carboxamide
• 别名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]quinoxaline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.736195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.391742
• LogD (pH = 7.4): 2.4665725
• Log P: 2.4676223
• 摩尔折射率: 90.0875 cm^3
• 极化性: 35.991585 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: 1.76
• LOG S: -1.73
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4