N,6-dimethyl-2-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-amine

• ChemBase编号: 641742
• 分子式: C14H16N6
• 平均质量: 268.31704
• 单一同位素质量: 268.14364454
• SMILES: c1(nc(cc(n1)C)NC)c1c2c(nc(c1)NC)[nH]cc2
• Canonical SMILES: CNc1cc(C)nc(n1)c1cc(NC)nc2c1cc[nH]2
• InChI: InChI=1S/C14H16N6/c1-8-6-11(15-2)20-14(18-8)10-7-12(16-3)19-13-9(10)4-5-17-13/h4-7H,1-3H3,(H,15,18,20)(H2,16,17,19)
• InChIKey: ARNWULWJXPPOGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-2-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-amine
• IUPAC传统名: N,6-dimethyl-2-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-amine
• 别名: N-methyl-4-[4-methyl-6-(methylamino)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 14.629344
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.5581853
• LogD (pH = 7.4): 2.1860974
• Log P: 2.2040977
• 摩尔折射率: 92.6217 cm^3
• 极化性: 30.19006 Å^3
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.85
• LOG S: -2.74
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 3