4-hydroxy-N-[(3-methyl-1-benzofuran-2-yl)methyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 592174
• 分子式: C20H16N4O3
• 平均质量: 360.36604
• 单一同位素质量: 360.12224039
• SMILES: n1c(c(C(=O)NCc2c(c3c(o2)cccc3)C)cnc1c1ccncc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccncc1)NCc1oc2c(c1C)cccc2
• InChI: InChI=1S/C20H16N4O3/c1-12-14-4-2-3-5-16(14)27-17(12)11-23-19(25)15-10-22-18(24-20(15)26)13-6-8-21-9-7-13/h2-10H,11H2,1H3,(H,23,25)(H,22,24,26)
• InChIKey: DBGRRXOKTWBOJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[(3-methyl-1-benzofuran-2-yl)methyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[(3-methyl-1-benzofuran-2-yl)methyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[(3-methyl-1-benzofuran-2-yl)methyl]-2-pyridin-4-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.771813
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5493453
• LogD (pH = 7.4): 3.5508204
• Log P: 3.5510206
• 摩尔折射率: 110.6184 cm^3
• 极化性: 38.9357 Å^3
• 极化表面积: 101.14 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: 2
• Log P: 3.04
• LOG S: -4.42
• 极化表面积: 101.14 Å^2
• 可自由旋转的化学键: 4