N-methyl-2-(pyridin-3-yl)-N-(quinoxalin-2-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 549598
• 分子式: C20H16N6O
• 平均质量: 356.38064
• 单一同位素质量: 356.13855916
• SMILES: C(=O)(c1cnc(nc1)c1cnccc1)N(Cc1nc2c(nc1)cccc2)C
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)N(Cc1cnc2c(n1)cccc2)C
• InChI: InChI=1S/C20H16N6O/c1-26(13-16-12-22-17-6-2-3-7-18(17)25-16)20(27)15-10-23-19(24-11-15)14-5-4-8-21-9-14/h2-12H,13H2,1H3
• InChIKey: VWFBAYWGCZVNNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(pyridin-3-yl)-N-(quinoxalin-2-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-methyl-2-(pyridin-3-yl)-N-(quinoxalin-2-ylmethyl)pyrimidine-5-carboxamide
• 别名: N-methyl-2-(3-pyridinyl)-N-(2-quinoxalinylmethyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5973117
• LogD (pH = 7.4): 1.6055486
• Log P: 1.605655
• 摩尔折射率: 110.3311 cm^3
• 极化性: 39.76853 Å^3
• 极化表面积: 84.76 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: 6
• 质子供体: 0
• Log P: 0.31
• LOG S: -3.37
• 极化表面积: 84.76 Å^2
• 可自由旋转的化学键: 4