2-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase编号: 386998
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: N1(c2nc(c3c(nc(cc3)C)C)ccn2)Cc2c(C(C1)O)cccc2
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)N1CC(O)c2c(C1)cccc2
• InChI: InChI=1S/C20H20N4O/c1-13-7-8-16(14(2)22-13)18-9-10-21-20(23-18)24-11-15-5-3-4-6-17(15)19(25)12-24/h3-10,19,25H,11-12H2,1-2H3
• InChIKey: JKRDAEBFOICBNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC传统名: 2-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-4-ol
• 别名: 2-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 14.034234
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.272406
• LogD (pH = 7.4): 2.7486906
• Log P: 2.7600744
• 摩尔折射率: 98.0169 cm^3
• 极化性: 38.2815 Å^3
• 极化表面积: 62.14 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: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.14
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 2