6-[1-(2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperidin-4-yl]pyrimidin-4-ol

• ChemBase编号: 607801
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: C(=O)(C1N(Cc2c(C1)cccc2)C)N1CCC(c2cc(ncn2)O)CC1
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)N1CCC(CC1)c1ncnc(c1)O
• InChI: InChI=1S/C20H24N4O2/c1-23-12-16-5-3-2-4-15(16)10-18(23)20(26)24-8-6-14(7-9-24)17-11-19(25)22-13-21-17/h2-5,11,13-14,18H,6-10,12H2,1H3,(H,21,22,25)
• InChIKey: VMGBUJMURRQJIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperidin-4-yl]pyrimidin-4-ol
• IUPAC传统名: 6-[1-(2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)piperidin-4-yl]pyrimidin-4-ol
• 别名: 6-{1-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)carbonyl]piperidin-4-yl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.725666
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.293311
• LogD (pH = 7.4): 1.8164284
• Log P: 2.0533345
• 摩尔折射率: 100.7022 cm^3
• 极化性: 38.425777 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: 0.6
• LOG S: -2.28
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2