6-[1-(isoquinolin-1-yl)piperidin-3-yl]-2-methylpyrimidin-4-ol

• ChemBase编号: 535469
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: N1(c2c3c(ccn2)cccc3)CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)c1nccc2c1cccc2
• InChI: InChI=1S/C19H20N4O/c1-13-21-17(11-18(24)22-13)15-6-4-10-23(12-15)19-16-7-3-2-5-14(16)8-9-20-19/h2-3,5,7-9,11,15H,4,6,10,12H2,1H3,(H,21,22,24)
• InChIKey: RJCHAPNXZYQSOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(isoquinolin-1-yl)piperidin-3-yl]-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-[1-(isoquinolin-1-yl)piperidin-3-yl]-2-methylpyrimidin-4-ol
• 别名: 6-[1-(1-isoquinolinyl)-3-piperidinyl]-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.671322
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9371805
• LogD (pH = 7.4): 3.9784882
• Log P: 4.0622425
• 摩尔折射率: 94.9102 cm^3
• 极化性: 36.661625 Å^3
• 极化表面积: 62.14 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: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.0
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 2