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

• ChemBase编号: 543101
• 分子式: C14H16N6
• 平均质量: 268.31704
• 单一同位素质量: 268.14364454
• SMILES: c1(nc(cc(n1)c1c2c(n(cc2)C)ncc1)N)N(C)C
• Canonical SMILES: Nc1nc(nc(c1)c1ccnc2c1ccn2C)N(C)C
• InChI: InChI=1S/C14H16N6/c1-19(2)14-17-11(8-12(15)18-14)9-4-6-16-13-10(9)5-7-20(13)3/h4-8H,1-3H3,(H2,15,17,18)
• InChIKey: UPUNGNYSXKAFJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1123815
• LogD (pH = 7.4): 2.056606
• Log P: 2.1074002
• 摩尔折射率: 80.6539 cm^3
• 极化性: 30.875488 Å^3
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.62
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 2