N2,N2-dimethyl-6-[({1H-pyrrolo[2,3-b]pyridin-6-yl}amino)methyl]-1,3,5-triazine-2,4-diamine

• ChemBase编号: 642225
• 分子式: C13H16N8
• 平均质量: 284.31974
• 单一同位素质量: 284.14979255
• SMILES: c1(nc(nc(n1)CNc1nc2[nH]ccc2cc1)N)N(C)C
• Canonical SMILES: Nc1nc(CNc2ccc3c(n2)[nH]cc3)nc(n1)N(C)C
• InChI: InChI=1S/C13H16N8/c1-21(2)13-19-10(18-12(14)20-13)7-16-9-4-3-8-5-6-15-11(8)17-9/h3-6H,7H2,1-2H3,(H2,15,16,17)(H2,14,18,19,20)
• InChIKey: KFAZKEASMZCQOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2-dimethyl-6-[({1H-pyrrolo[2,3-b]pyridin-6-yl}amino)methyl]-1,3,5-triazine-2,4-diamine
• IUPAC传统名: N2,N2-dimethyl-6-({1H-pyrrolo[2,3-b]pyridin-6-ylamino}methyl)-1,3,5-triazine-2,4-diamine
• 别名: N,N-dimethyl-6-[(1H-pyrrolo[2,3-b]pyridin-6-ylamino)methyl]-1,3,5-triazine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.290898
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.4412811
• LogD (pH = 7.4): 2.0719852
• Log P: 2.0911214
• 摩尔折射率: 85.0554 cm^3
• 极化性: 29.83405 Å^3
• 极化表面积: 108.64 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: 4
• 质子供体: 3
• Log P: -0.93
• LOG S: -1.79
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 4