6-[1-(7-chloroquinolin-4-yl)piperidin-3-yl]-2-methylpyrimidin-4-ol

• ChemBase编号: 350675
• 分子式: C19H19ClN4O
• 平均质量: 354.83336
• 单一同位素质量: 354.12473893
• SMILES: N1(c2c3c(cc(cc3)Cl)ncc2)CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: Clc1ccc2c(c1)nccc2N1CCCC(C1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C19H19ClN4O/c1-12-22-16(10-19(25)23-12)13-3-2-8-24(11-13)18-6-7-21-17-9-14(20)4-5-15(17)18/h4-7,9-10,13H,2-3,8,11H2,1H3,(H,22,23,25)
• InChIKey: IWJYNMVOTVXVEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(7-chloroquinolin-4-yl)piperidin-3-yl]-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-[1-(7-chloroquinolin-4-yl)piperidin-3-yl]-2-methylpyrimidin-4-ol
• 别名: 6-[1-(7-chloro-4-quinolinyl)-3-piperidinyl]-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.67149
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.222128
• LogD (pH = 7.4): 4.190902
• Log P: 4.3871684
• 摩尔折射率: 99.0295 cm^3
• 极化性: 38.513836 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: 2.53
• LOG S: -3.95
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 2