3-(2-{[6-(aminomethyl)-2-methylpyrimidin-4-yl]amino}ethyl)-2-methyl-1H-indole-5-carbonitrile

• ChemBase编号: 755361
• 分子式: C18H20N6
• 平均质量: 320.3916
• 单一同位素质量: 320.17494467
• SMILES: [nH]1c(c(c2c1ccc(C#N)c2)CCNc1nc(nc(c1)CN)C)C
• Canonical SMILES: NCc1cc(NCCc2c(C)[nH]c3c2cc(C#N)cc3)nc(n1)C
• InChI: InChI=1S/C18H20N6/c1-11-15(16-7-13(9-19)3-4-17(16)22-11)5-6-21-18-8-14(10-20)23-12(2)24-18/h3-4,7-8,22H,5-6,10,20H2,1-2H3,(H,21,23,24)
• InChIKey: WPURWBOGPCGICJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{[6-(aminomethyl)-2-methylpyrimidin-4-yl]amino}ethyl)-2-methyl-1H-indole-5-carbonitrile
• IUPAC传统名: 3-(2-{[6-(aminomethyl)-2-methylpyrimidin-4-yl]amino}ethyl)-2-methyl-1H-indole-5-carbonitrile
• 别名: 3-(2-{[6-(aminomethyl)-2-methylpyrimidin-4-yl]amino}ethyl)-2-methyl-1H-indole-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 16.962685
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.6261466
• LogD (pH = 7.4): 1.0583485
• Log P: 2.1584227
• 摩尔折射率: 97.1306 cm^3
• 极化性: 36.815746 Å^3
• 极化表面积: 103.41 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: 4
• 质子供体: 3
• Log P: 2.39
• LOG S: -2.83
• 极化表面积: 103.41 Å^2
• 可自由旋转的化学键: 5