2-hydroxy-4-methyl-N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]benzamide

• ChemBase编号: 819979
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c1(C(=O)NC2c3c(nc(nc3)c3cnccc3)CCC2)c(cc(cc1)C)O
• Canonical SMILES: Cc1ccc(c(c1)O)C(=O)NC1CCCc2c1cnc(n2)c1cccnc1
• InChI: InChI=1S/C21H20N4O2/c1-13-7-8-15(19(26)10-13)21(27)25-18-6-2-5-17-16(18)12-23-20(24-17)14-4-3-9-22-11-14/h3-4,7-12,18,26H,2,5-6H2,1H3,(H,25,27)
• InChIKey: KTMZRAWVGWSDFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-4-methyl-N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]benzamide
• IUPAC传统名: 2-hydroxy-4-methyl-N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]benzamide
• 别名: 2-hydroxy-4-methyl-N-(2-pyridin-3-yl-5,6,7,8-tetrahydroquinazolin-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 8.2896
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.627056
• LogD (pH = 7.4): 3.583943
• Log P: 3.6364799
• 摩尔折射率: 113.3443 cm^3
• 极化性: 39.27066 Å^3
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.48
• LOG S: -4.22
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 3