6-{1-[(2,3-dimethyl-1H-indol-7-yl)methyl]piperidin-4-yl}-2-methylpyrimidin-4-ol

• ChemBase编号: 438749
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: [nH]1c2c(c(c1C)C)cccc2CN1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: Oc1nc(C)nc(c1)C1CCN(CC1)Cc1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C21H26N4O/c1-13-14(2)22-21-17(5-4-6-18(13)21)12-25-9-7-16(8-10-25)19-11-20(26)24-15(3)23-19/h4-6,11,16,22H,7-10,12H2,1-3H3,(H,23,24,26)
• InChIKey: CUYFENRVLWEOOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[(2,3-dimethyl-1H-indol-7-yl)methyl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-{1-[(2,3-dimethyl-1H-indol-7-yl)methyl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• 别名: 6-{1-[(2,3-dimethyl-1H-indol-7-yl)methyl]-4-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.701341
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7188838
• LogD (pH = 7.4): 2.3429642
• Log P: 4.027932
• 摩尔折射率: 105.8489 cm^3
• 极化性: 41.02424 Å^3
• 极化表面积: 65.04 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: 4
• 质子供体: 2
• Log P: 1.62
• LOG S: -2.13
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 3