6-[1-(5-methoxy-1-methyl-1H-indole-2-carbonyl)piperidin-3-yl]pyrimidin-4-ol

• ChemBase编号: 836656
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N1CC(c2cc(ncn2)O)CCC1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N1CCCC(C1)c1ncnc(c1)O
• InChI: InChI=1S/C20H22N4O3/c1-23-17-6-5-15(27-2)8-14(17)9-18(23)20(26)24-7-3-4-13(11-24)16-10-19(25)22-12-21-16/h5-6,8-10,12-13H,3-4,7,11H2,1-2H3,(H,21,22,25)
• InChIKey: UCPBOJIVNJQMTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(5-methoxy-1-methyl-1H-indole-2-carbonyl)piperidin-3-yl]pyrimidin-4-ol
• IUPAC传统名: 6-[1-(5-methoxy-1-methylindole-2-carbonyl)piperidin-3-yl]pyrimidin-4-ol
• 别名: 6-{1-[(5-methoxy-1-methyl-1H-indol-2-yl)carbonyl]piperidin-3-yl}pyrimidin-4-ol

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): 2.280365
• LogD (pH = 7.4): 2.2803473
• Log P: 2.2803679
• 摩尔折射率: 102.4461 cm^3
• 极化性: 39.535816 Å^3
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.48
• LOG S: -2.77
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 3