N-[(5-methoxy-1H-indol-2-yl)methyl]-4,6-dimethylpyrimidin-2-amine

• ChemBase编号: 588183
• 分子式: C16H18N4O
• 平均质量: 282.34032
• 单一同位素质量: 282.14806122
• SMILES: c1(nc(cc(n1)C)C)NCc1[nH]c2c(c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)CNc1nc(C)cc(n1)C
• InChI: InChI=1S/C16H18N4O/c1-10-6-11(2)19-16(18-10)17-9-13-7-12-8-14(21-3)4-5-15(12)20-13/h4-8,20H,9H2,1-3H3,(H,17,18,19)
• InChIKey: IAPBWGGZZQTHOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methoxy-1H-indol-2-yl)methyl]-4,6-dimethylpyrimidin-2-amine
• IUPAC传统名: N-[(5-methoxy-1H-indol-2-yl)methyl]-4,6-dimethylpyrimidin-2-amine
• 别名: N-[(5-methoxy-1H-indol-2-yl)methyl]-4,6-dimethylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.382713
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8963524
• LogD (pH = 7.4): 2.047286
• Log P: 2.049605
• 摩尔折射率: 84.0849 cm^3
• 极化性: 32.36839 Å^3
• 极化表面积: 62.83 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: 2
• Log P: 2.96
• LOG S: -3.78
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 4