N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-2,3-dimethylquinoxaline-6-carboxamide

• ChemBase编号: 857101
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: N(C(c1ncccc1C)C1CC1)C(=O)c1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)NC(c1ncccc1C)C1CC1
• InChI: InChI=1S/C21H22N4O/c1-12-5-4-10-22-19(12)20(15-6-7-15)25-21(26)16-8-9-17-18(11-16)24-14(3)13(2)23-17/h4-5,8-11,15,20H,6-7H2,1-3H3,(H,25,26)
• InChIKey: KKVZSYBNPNXOLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-2,3-dimethylquinoxaline-6-carboxamide
• IUPAC传统名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-2,3-dimethylquinoxaline-6-carboxamide
• 别名: N-[cyclopropyl(3-methyl-2-pyridinyl)methyl]-2,3-dimethyl-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.879486
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6839097
• LogD (pH = 7.4): 2.7297435
• Log P: 2.7303627
• 摩尔折射率: 99.2705 cm^3
• 极化性: 39.52261 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: 2.68
• LOG S: -2.71
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4