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

• ChemBase编号: 553025
• 分子式: C18H19F3N4O
• 平均质量: 364.3648696
• 单一同位素质量: 364.15109591
• SMILES: n1c(nc(C(F)(F)F)cc1N1Cc2c(C(C1)O)cccc2)N1CCCC1
• Canonical SMILES: OC1CN(Cc2c1cccc2)c1nc(nc(c1)C(F)(F)F)N1CCCC1
• InChI: InChI=1S/C18H19F3N4O/c19-18(20,21)15-9-16(23-17(22-15)24-7-3-4-8-24)25-10-12-5-1-2-6-13(12)14(26)11-25/h1-2,5-6,9,14,26H,3-4,7-8,10-11H2
• InChIKey: WWZGFPHYRNCQCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.037073
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0414066
• LogD (pH = 7.4): 4.0537686
• Log P: 4.0539284
• 摩尔折射率: 94.1114 cm^3
• 极化性: 33.559597 Å^3
• 极化表面积: 52.49 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: 4.0
• LOG S: -4.67
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3