6-[1-(2,8-dimethylquinoline-4-carbonyl)piperidin-3-yl]-2-methylpyrimidin-4-ol

• ChemBase编号: 849791
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: C(=O)(c1c2c(nc(c1)C)c(ccc2)C)N1CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: Oc1nc(C)nc(c1)C1CCCN(C1)C(=O)c1cc(C)nc2c1cccc2C
• InChI: InChI=1S/C22H24N4O2/c1-13-6-4-8-17-18(10-14(2)23-21(13)17)22(28)26-9-5-7-16(12-26)19-11-20(27)25-15(3)24-19/h4,6,8,10-11,16H,5,7,9,12H2,1-3H3,(H,24,25,27)
• InChIKey: QJSSFWHJPVXRMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(2,8-dimethylquinoline-4-carbonyl)piperidin-3-yl]-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-[1-(2,8-dimethylquinoline-4-carbonyl)piperidin-3-yl]-2-methylpyrimidin-4-ol
• 别名: 6-{1-[(2,8-dimethyl-4-quinolinyl)carbonyl]-3-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.997149
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5660763
• LogD (pH = 7.4): 3.5698974
• Log P: 3.5699573
• 摩尔折射率: 108.3006 cm^3
• 极化性: 41.960423 Å^3
• 极化表面积: 79.21 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: 0.95
• LOG S: -2.76
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 2