2-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase编号: 524196
• 分子式: C20H18N4O2
• 平均质量: 346.38252
• 单一同位素质量: 346.14297584
• SMILES: N1(C(=O)c2c(nc(nc2)c2cnccc2)C)Cc2c(C(C1)O)cccc2
• Canonical SMILES: Cc1nc(ncc1C(=O)N1CC(O)c2c(C1)cccc2)c1cccnc1
• InChI: InChI=1S/C20H18N4O2/c1-13-17(10-22-19(23-13)14-6-4-8-21-9-14)20(26)24-11-15-5-2-3-7-16(15)18(25)12-24/h2-10,18,25H,11-12H2,1H3
• InChIKey: ATHXYDVDUNIIEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC传统名: 2-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]-3,4-dihydro-1H-isoquinolin-4-ol
• 别名: 2-[(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)carbonyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 14.034038
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4577543
• LogD (pH = 7.4): 1.4659576
• Log P: 1.4660635
• 摩尔折射率: 108.5695 cm^3
• 极化性: 37.520077 Å^3
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.07
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 2