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

• ChemBase编号: 716966
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(C(=O)N2CC(c3nc(nc(c3)O)C)CCC2)cn(c2c1cccc2)C
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)C(=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C20H22N4O2/c1-13-21-17(10-19(25)22-13)14-6-5-9-24(11-14)20(26)16-12-23(2)18-8-4-3-7-15(16)18/h3-4,7-8,10,12,14H,5-6,9,11H2,1-2H3,(H,21,22,25)
• InChIKey: RMWNOCPUBCUDCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 100.7298 cm^3
• 极化性: 38.782772 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
• Acid pKa: 11.997149
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0699809
• LogD (pH = 7.4): 3.0699813
• Log P: 3.0699923

Provided by Chembridge

• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.29