N2,N2-diethyl-6-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrimidine-2,4-diamine

• ChemBase编号: 574453
• 分子式: C16H20N6
• 平均质量: 296.3702
• 单一同位素质量: 296.17494467
• SMILES: c1(nc(cc(n1)c1c2c(n(cc2)C)ncc1)N)N(CC)CC
• Canonical SMILES: CCN(c1nc(N)cc(n1)c1ccnc2c1ccn2C)CC
• InChI: InChI=1S/C16H20N6/c1-4-22(5-2)16-19-13(10-14(17)20-16)11-6-8-18-15-12(11)7-9-21(15)3/h6-10H,4-5H2,1-3H3,(H2,17,19,20)
• InChIKey: PANKFEDSCOUZPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2-diethyl-6-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrimidine-2,4-diamine
• IUPAC传统名: N2,N2-diethyl-6-{1-methylpyrrolo[2,3-b]pyridin-4-yl}pyrimidine-2,4-diamine
• 别名: N~2~,N~2~-diethyl-6-(1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,4-pyrimidinediamine

理论计算性质

Provided by Chembridge

• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 3.95
• LOG S: -4.74

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8777539
• LogD (pH = 7.4): 2.7768464
• Log P: 2.8210163
• 摩尔折射率: 90.1511 cm^3
• 极化性: 34.566547 Å^3
• 极化表面积: 72.86 Å^2