2-{[6-(7-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino}ethan-1-ol

• ChemBase编号: 649748
• 分子式: C15H16N4O
• 平均质量: 268.31374
• 单一同位素质量: 268.13241115
• SMILES: c1(c[nH]c2c1cccc2C)c1cc(ncn1)NCCO
• Canonical SMILES: OCCNc1ncnc(c1)c1c[nH]c2c1cccc2C
• InChI: InChI=1S/C15H16N4O/c1-10-3-2-4-11-12(8-17-15(10)11)13-7-14(16-5-6-20)19-9-18-13/h2-4,7-9,17,20H,5-6H2,1H3,(H,16,18,19)
• InChIKey: PEGWWNNUVHETKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[6-(7-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino}ethan-1-ol
• IUPAC传统名: 2-{[6-(7-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino}ethanol
• 别名: 2-{[6-(7-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 14.933679
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.0334935
• LogD (pH = 7.4): 2.0716193
• Log P: 2.072128
• 摩尔折射率: 80.4138 cm^3
• 极化性: 31.947216 Å^3
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.52
• LOG S: -3.31
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 4