N-methyl-2-(phenylamino)-N-(quinoxalin-2-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 664585
• 分子式: C21H18N6O
• 平均质量: 370.40722
• 单一同位素质量: 370.15420923
• SMILES: C(=O)(c1cnc(nc1)Nc1ccccc1)N(Cc1nc2c(nc1)cccc2)C
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)N(Cc1cnc2c(n1)cccc2)C
• InChI: InChI=1S/C21H18N6O/c1-27(14-17-13-22-18-9-5-6-10-19(18)25-17)20(28)15-11-23-21(24-12-15)26-16-7-3-2-4-8-16/h2-13H,14H2,1H3,(H,23,24,26)
• InChIKey: HHCSWLYYGRMKGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(phenylamino)-N-(quinoxalin-2-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-methyl-2-(phenylamino)-N-(quinoxalin-2-ylmethyl)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-methyl-N-(2-quinoxalinylmethyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.810463
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5981834
• LogD (pH = 7.4): 2.598215
• Log P: 2.5982172
• 摩尔折射率: 105.5091 cm^3
• 极化性: 41.111633 Å^3
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.75
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 5