2-methyl-5-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]pyrimidin-4-ol

• ChemBase编号: 623686
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(C(=O)N2CCC(N3Cc4c(CC3)cccc4)CC2)c(nc(nc1)C)O
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H24N4O2/c1-14-21-12-18(19(25)22-14)20(26)23-10-7-17(8-11-23)24-9-6-15-4-2-3-5-16(15)13-24/h2-5,12,17H,6-11,13H2,1H3,(H,21,22,25)
• InChIKey: QJWIDBPSETULRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.019803
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5658052
• LogD (pH = 7.4): 1.1457171
• Log P: 2.592385
• 摩尔折射率: 101.8862 cm^3
• 极化性: 38.065884 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.62
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2