3-[6-(methoxymethyl)pyrimidin-4-yl]-7-methyl-1H-indole

• ChemBase编号: 678143
• 分子式: C15H15N3O
• 平均质量: 253.2991
• 单一同位素质量: 253.12151212
• SMILES: c1(c[nH]c2c1cccc2C)c1ncnc(c1)COC
• Canonical SMILES: COCc1ncnc(c1)c1c[nH]c2c1cccc2C
• InChI: InChI=1S/C15H15N3O/c1-10-4-3-5-12-13(7-16-15(10)12)14-6-11(8-19-2)17-9-18-14/h3-7,9,16H,8H2,1-2H3
• InChIKey: XQHYDACRNLEREF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[6-(methoxymethyl)pyrimidin-4-yl]-7-methyl-1H-indole
• IUPAC传统名: 3-[6-(methoxymethyl)pyrimidin-4-yl]-7-methyl-1H-indole
• 别名: 3-[6-(methoxymethyl)pyrimidin-4-yl]-7-methyl-1H-indole

理论计算性质

JChem

• Acid pKa: 15.050489
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6522374
• LogD (pH = 7.4): 2.6522431
• Log P: 2.6522431
• 摩尔折射率: 74.6591 cm^3
• 极化性: 30.914164 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 1.7
• LOG S: -2.5
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 3