N-methyl-5-{[methyl({1H-pyrrolo[2,3-b]pyridin-6-yl})amino]methyl}pyrimidin-2-amine

• ChemBase编号: 368480
• 分子式: C14H16N6
• 平均质量: 268.31704
• 单一同位素质量: 268.14364454
• SMILES: n1c2[nH]ccc2ccc1N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(c1ccc2c(n1)[nH]cc2)C
• InChI: InChI=1S/C14H16N6/c1-15-14-17-7-10(8-18-14)9-20(2)12-4-3-11-5-6-16-13(11)19-12/h3-8H,9H2,1-2H3,(H,16,19)(H,15,17,18)
• InChIKey: UQNJZCKZEOQGPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{[methyl({1H-pyrrolo[2,3-b]pyridin-6-yl})amino]methyl}pyrimidin-2-amine
• IUPAC传统名: N-methyl-5-{[methyl(1H-pyrrolo[2,3-b]pyridin-6-yl)amino]methyl}pyrimidin-2-amine
• 别名: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 15.462859
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3361202
• LogD (pH = 7.4): 1.8626435
• Log P: 1.8768257
• 摩尔折射率: 81.099 cm^3
• 极化性: 29.573734 Å^3
• 极化表面积: 69.73 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: 3
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.24
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 4