5-chloro-2-methyl-6-(7-methyl-1H-indol-3-yl)pyrimidin-4-ol

• ChemBase编号: 329060
• 分子式: C14H12ClN3O
• 平均质量: 273.71758
• 单一同位素质量: 273.0668897
• SMILES: c1(c2c(c(nc(n2)C)O)Cl)c[nH]c2c1cccc2C
• Canonical SMILES: Cc1nc(O)c(c(n1)c1c[nH]c2c1cccc2C)Cl
• InChI: InChI=1S/C14H12ClN3O/c1-7-4-3-5-9-10(6-16-12(7)9)13-11(15)14(19)18-8(2)17-13/h3-6,16H,1-2H3,(H,17,18,19)
• InChIKey: BEXBRRCNUMYRCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-methyl-6-(7-methyl-1H-indol-3-yl)pyrimidin-4-ol
• IUPAC传统名: 5-chloro-2-methyl-6-(7-methyl-1H-indol-3-yl)pyrimidin-4-ol
• 别名: 5-chloro-2-methyl-6-(7-methyl-1H-indol-3-yl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.699048
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.1289024
• LogD (pH = 7.4): 4.1286964
• Log P: 4.1289086
• 摩尔折射率: 75.3378 cm^3
• 极化性: 30.763805 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.11
• LOG S: -3.0
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 1