6-[1-(3,5-dimethyl-1H-indole-2-carbonyl)piperidin-4-yl]-2-methylpyrimidin-4-ol

• ChemBase编号: 541204
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: Oc1nc(C)nc(c1)C1CCN(CC1)C(=O)c1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C21H24N4O2/c1-12-4-5-17-16(10-12)13(2)20(24-17)21(27)25-8-6-15(7-9-25)18-11-19(26)23-14(3)22-18/h4-5,10-11,15,24H,6-9H2,1-3H3,(H,22,23,26)
• InChIKey: FILHXSGLBQYBIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(3,5-dimethyl-1H-indole-2-carbonyl)piperidin-4-yl]-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-[1-(3,5-dimethyl-1H-indole-2-carbonyl)piperidin-4-yl]-2-methylpyrimidin-4-ol
• 别名: 6-{1-[(3,5-dimethyl-1H-indol-2-yl)carbonyl]-4-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.99329
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5636952
• LogD (pH = 7.4): 3.5636961
• Log P: 3.563707
• 摩尔折射率: 105.947 cm^3
• 极化性: 40.550198 Å^3
• 极化表面积: 82.11 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: 2
• Log P: 0.4
• LOG S: -2.2
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 2