2-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase编号: 408049
• 分子式: C21H21N3O
• 平均质量: 331.41094
• 单一同位素质量: 331.16846231
• SMILES: N1(Cc2c(C(C1)O)cccc2)Cc1cnc(nc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CN1CC(O)c2c(C1)cccc2
• InChI: InChI=1S/C21H21N3O/c1-15-5-4-7-17(9-15)21-22-10-16(11-23-21)12-24-13-18-6-2-3-8-19(18)20(25)14-24/h2-11,20,25H,12-14H2,1H3
• InChIKey: DRBMVPWGXUATLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC传统名: 2-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-3,4-dihydro-1H-isoquinolin-4-ol
• 别名: 2-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-1,2,3,4-tetrahydroisoquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 14.053772
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9657757
• LogD (pH = 7.4): 3.4645777
• Log P: 3.6820443
• 摩尔折射率: 110.847 cm^3
• 极化性: 38.98609 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: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -2.34
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3