4-methoxy-6-(5-methyl-1H-indol-3-yl)pyrimidin-2-amine

• ChemBase编号: 440143
• 分子式: C14H14N4O
• 平均质量: 254.28716
• 单一同位素质量: 254.11676109
• SMILES: c1(c2nc(nc(c2)OC)N)c2c([nH]c1)ccc(c2)C
• Canonical SMILES: COc1nc(N)nc(c1)c1c[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C14H14N4O/c1-8-3-4-11-9(5-8)10(7-16-11)12-6-13(19-2)18-14(15)17-12/h3-7,16H,1-2H3,(H2,15,17,18)
• InChIKey: WIKFZXIUHPMWTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.841204
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9599
• LogD (pH = 7.4): 2.9813602
• Log P: 2.9816408
• 摩尔折射率: 75.0373 cm^3
• 极化性: 30.166615 Å^3
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.41
• LOG S: -3.97
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 2