N-[(3-methyl-1-benzofuran-2-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 463451
• 分子式: C20H16N4O2
• 平均质量: 344.36664
• 单一同位素质量: 344.12732577
• SMILES: c1(c(c2c(o1)cccc2)C)CNC(=O)c1cnc(nc1)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NCc1oc2c(c1C)cccc2
• InChI: InChI=1S/C20H16N4O2/c1-13-16-6-2-3-7-17(16)26-18(13)12-24-20(25)15-10-22-19(23-11-15)14-5-4-8-21-9-14/h2-11H,12H2,1H3,(H,24,25)
• InChIKey: ZFDWLZUOSZRCPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-1-benzofuran-2-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(3-methyl-1-benzofuran-2-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[(3-methyl-1-benzofuran-2-yl)methyl]-2-(3-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.882041
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.545776
• LogD (pH = 7.4): 2.5539887
• Log P: 2.554096
• 摩尔折射率: 108.324 cm^3
• 极化性: 38.33717 Å^3
• 极化表面积: 80.91 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: 5
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.17
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 4