N2-[(2,3-dimethyl-1H-indol-5-yl)methyl]-N4,6-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 499515
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: [nH]1c(c(c2c1ccc(c2)CNc1nc(cc(n1)C)NC)C)C
• Canonical SMILES: CNc1nc(NCc2ccc3c(c2)c(C)c([nH]3)C)nc(c1)C
• InChI: InChI=1S/C17H21N5/c1-10-7-16(18-4)22-17(20-10)19-9-13-5-6-15-14(8-13)11(2)12(3)21-15/h5-8,21H,9H2,1-4H3,(H2,18,19,20,22)
• InChIKey: PPGDPTZJEJVGLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[(2,3-dimethyl-1H-indol-5-yl)methyl]-N4,6-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: N2-[(2,3-dimethyl-1H-indol-5-yl)methyl]-N4,6-dimethylpyrimidine-2,4-diamine
• 别名: N~2~-[(2,3-dimethyl-1H-indol-5-yl)methyl]-N~4~,6-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.974827
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1145694
• LogD (pH = 7.4): 2.301671
• Log P: 2.9361234
• 摩尔折射率: 93.8509 cm^3
• 极化性: 34.60301 Å^3
• 极化表面积: 65.63 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: 2
• 质子供体: 3
• Log P: 2.68
• LOG S: -3.64
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 4