2-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase编号: 752751
• 分子式: C22H21N3O
• 平均质量: 343.42164
• 单一同位素质量: 343.16846231
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1Cc2c(C(C1)O)cccc2
• Canonical SMILES: OC1CN(Cc2c1cccc2)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C22H21N3O/c26-20-14-25(13-16-9-4-5-10-17(16)20)22-18-11-6-12-19(18)23-21(24-22)15-7-2-1-3-8-15/h1-5,7-10,20,26H,6,11-14H2
• InChIKey: GEDGUPZJMVHGFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC传统名: 2-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-3,4-dihydro-1H-isoquinolin-4-ol
• 别名: 2-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1,2,3,4-tetrahydroisoquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 14.03706
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.599059
• LogD (pH = 7.4): 4.9510965
• Log P: 4.958106
• 摩尔折射率: 114.4626 cm^3
• 极化性: 39.61057 Å^3
• 极化表面积: 49.25 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: 3
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.83
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 2