1-[2-(8-methylquinolin-5-yl)pyrimidin-4-yl]piperidin-3-ol

• ChemBase编号: 845075
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: n1c(c2c3c(nccc3)c(cc2)C)nccc1N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)c1ccc(c2c1cccn2)C
• InChI: InChI=1S/C19H20N4O/c1-13-6-7-16(15-5-2-9-20-18(13)15)19-21-10-8-17(22-19)23-11-3-4-14(24)12-23/h2,5-10,14,24H,3-4,11-12H2,1H3
• InChIKey: PNRXVTVIMWPCAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(8-methylquinolin-5-yl)pyrimidin-4-yl]piperidin-3-ol
• IUPAC传统名: 1-[2-(8-methylquinolin-5-yl)pyrimidin-4-yl]piperidin-3-ol
• 别名: 1-[2-(8-methylquinolin-5-yl)pyrimidin-4-yl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.869826
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3920662
• LogD (pH = 7.4): 3.6209264
• Log P: 3.6247034
• 摩尔折射率: 105.3415 cm^3
• 极化性: 37.463722 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: 1.66
• LOG S: -2.95
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 2