6-methyl-3-{1H-pyrazolo[3,4-b]pyridin-1-yl}pyridin-2-amine

• ChemBase编号: 397754
• 分子式: C12H11N5
• 平均质量: 225.24924
• 单一同位素质量: 225.10144538
• SMILES: n1(c2c(nc(cc2)C)N)ncc2c1nccc2
• Canonical SMILES: Cc1ccc(c(n1)N)n1ncc2c1nccc2
• InChI: InChI=1S/C12H11N5/c1-8-4-5-10(11(13)16-8)17-12-9(7-15-17)3-2-6-14-12/h2-7H,1H3,(H2,13,16)
• InChIKey: ZQSSAWUDGIYMGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-{1H-pyrazolo[3,4-b]pyridin-1-yl}pyridin-2-amine
• IUPAC传统名: 6-methyl-3-{pyrazolo[3,4-b]pyridin-1-yl}pyridin-2-amine
• 别名: 6-methyl-3-(1H-pyrazolo[3,4-b]pyridin-1-yl)pyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.53834903
• LogD (pH = 7.4): 0.73633647
• Log P: 0.90696114
• 摩尔折射率: 65.9916 cm^3
• 极化性: 25.365688 Å^3
• 极化表面积: 69.62 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -2.38
• 极化表面积: 69.62 Å^2
• 可自由旋转的化学键: 1