6-(aminomethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-methylpyrimidin-4-amine

• ChemBase编号: 478292
• 分子式: C16H19N5
• 平均质量: 281.35556
• 单一同位素质量: 281.16404563
• SMILES: n1c(cc(nc1C)CN)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: NCc1cc(NCCc2c[nH]c3c2cccc3)nc(n1)C
• InChI: InChI=1S/C16H19N5/c1-11-20-13(9-17)8-16(21-11)18-7-6-12-10-19-15-5-3-2-4-14(12)15/h2-5,8,10,19H,6-7,9,17H2,1H3,(H,18,20,21)
• InChIKey: DQSFKXDPMDEOQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(aminomethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-methylpyrimidin-4-amine
• IUPAC传统名: 6-(aminomethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-methylpyrimidin-4-amine
• 别名: 6-(aminomethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-methylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.162546
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.63637835
• LogD (pH = 7.4): 1.0482086
• Log P: 2.1482844
• 摩尔折射率: 86.2593 cm^3
• 极化性: 33.240604 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.04
• LOG S: -1.98
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 5