N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,4-dimethyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 417690
• 分子式: C19H16N6O2
• 平均质量: 360.36934
• 单一同位素质量: 360.13347378
• SMILES: c1(C(=O)N(Cc2cc3c(non3)cc2)C)c(nc(nc1)c1cnccc1)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1C)c1cccnc1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C19H16N6O2/c1-12-15(10-21-18(22-12)14-4-3-7-20-9-14)19(26)25(2)11-13-5-6-16-17(8-13)24-27-23-16/h3-10H,11H2,1-2H3
• InChIKey: HTMJKEOIYLUVOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,4-dimethyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,4-dimethyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,4-dimethyl-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8529418
• LogD (pH = 7.4): 1.8611465
• Log P: 1.8612522
• 摩尔折射率: 110.1292 cm^3
• 极化性: 38.437244 Å^3
• 极化表面积: 97.9 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: 7
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.83
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 4