4-{6-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-1H-pyrazolo[3,4-d]pyrimidin-6-amine

• ChemBase编号: 441460
• 分子式: C18H15N9
• 平均质量: 357.372
• 单一同位素质量: 357.14504153
• SMILES: c1(c2c(nc(n1)N)[nH]nc2)c1c2c(nc(c1)NCc1ncccc1)[nH]cc2
• Canonical SMILES: Nc1nc(c2cc(NCc3ccccn3)nc3c2cc[nH]3)c2c(n1)[nH]nc2
• InChI: InChI=1S/C18H15N9/c19-18-25-15(13-9-23-27-17(13)26-18)12-7-14(24-16-11(12)4-6-21-16)22-8-10-3-1-2-5-20-10/h1-7,9H,8H2,(H2,21,22,24)(H3,19,23,25,26,27)
• InChIKey: MNDKRHSAKPZUNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.2836895
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 1.4482291
• LogD (pH = 7.4): 1.5163587
• Log P: 1.5272549
• 摩尔折射率: 103.4236 cm^3
• 极化性: 39.611053 Å^3
• 极化表面积: 134.08 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: 5
• 质子供体: 4
• Log P: 0.39
• LOG S: -1.95
• 极化表面积: 134.08 Å^2
• 可自由旋转的化学键: 4