2-[6-(methoxymethyl)pyrimidin-4-yl]-1-methyl-1H-indole

• ChemBase编号: 620352
• 分子式: C15H15N3O
• 平均质量: 253.2991
• 单一同位素质量: 253.12151212
• SMILES: c1(n(c2c(c1)cccc2)C)c1ncnc(c1)COC
• Canonical SMILES: COCc1ncnc(c1)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C15H15N3O/c1-18-14-6-4-3-5-11(14)7-15(18)13-8-12(9-19-2)16-10-17-13/h3-8,10H,9H2,1-2H3
• InChIKey: GKJQGUOEVMQMEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-(methoxymethyl)pyrimidin-4-yl]-1-methyl-1H-indole
• IUPAC传统名: 2-[6-(methoxymethyl)pyrimidin-4-yl]-1-methylindole
• 别名: 2-[6-(methoxymethyl)pyrimidin-4-yl]-1-methyl-1H-indole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2824883
• LogD (pH = 7.4): 2.2824988
• Log P: 2.2824988
• 摩尔折射率: 74.3921 cm^3
• 极化性: 30.902607 Å^3
• 极化表面积: 39.94 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: 3
• 质子供体: 0
• Log P: 1.78
• LOG S: -2.57
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 3