2-(2-methyl-5-propylpyrimidin-4-yl)-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase编号: 721390
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: N1(c2nc(ncc2CCC)C)Cc2c(C(C1)O)cccc2
• Canonical SMILES: CCCc1cnc(nc1N1CC(O)c2c(C1)cccc2)C
• InChI: InChI=1S/C17H21N3O/c1-3-6-13-9-18-12(2)19-17(13)20-10-14-7-4-5-8-15(14)16(21)11-20/h4-5,7-9,16,21H,3,6,10-11H2,1-2H3
• InChIKey: TUTVFARBKKPFGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-5-propylpyrimidin-4-yl)-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC传统名: 2-(2-methyl-5-propylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-4-ol
• 别名: 2-(2-methyl-5-propylpyrimidin-4-yl)-1,2,3,4-tetrahydroisoquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 14.037061
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9680588
• LogD (pH = 7.4): 3.558999
• Log P: 3.5759814
• 摩尔折射率: 85.4617 cm^3
• 极化性: 31.885918 Å^3
• 极化表面积: 49.25 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: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.4
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3