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

• ChemBase编号: 837053
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: Oc1nc(C)nc(c1)C1CCN(CC1)C(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C20H22N4O2/c1-13-21-16(12-19(25)22-13)14-7-9-24(10-8-14)20(26)18-11-15-5-3-4-6-17(15)23(18)2/h3-6,11-12,14H,7-10H2,1-2H3,(H,21,22,25)
• InChIKey: ORWWWAPAWMWXAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.000986
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.799668
• LogD (pH = 7.4): 2.7996693
• Log P: 2.79968
• 摩尔折射率: 100.7613 cm^3
• 极化性: 38.78293 Å^3
• 极化表面积: 71.25 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: -0.13
• LOG S: -2.95
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 2