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

• ChemBase编号: 639051
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)C)N1CC(c2cc(ncn2)O)CCC1
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCCC(C1)c1ncnc(c1)O
• InChI: InChI=1S/C21H22N4O2/c1-13-5-6-18-16(8-13)17(9-14(2)24-18)21(27)25-7-3-4-15(11-25)19-10-20(26)23-12-22-19/h5-6,8-10,12,15H,3-4,7,11H2,1-2H3,(H,22,23,26)
• InChIKey: YHQMIEBMQJHWIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.721424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9929113
• LogD (pH = 7.4): 2.9979606
• Log P: 2.9980462
• 摩尔折射率: 103.6762 cm^3
• 极化性: 40.193066 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: 0.67
• LOG S: -2.42
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 2