6-{6-[(piperidin-4-yl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-9H-purin-2-amine

• ChemBase编号: 626869
• 分子式: C17H19N9
• 平均质量: 349.39306
• 单一同位素质量: 349.17634165
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)c1c2c(nc(c1)NC1CCNCC1)[nH]cc2
• Canonical SMILES: Nc1nc(c2cc(NC3CCNCC3)nc3c2cc[nH]3)c2c(n1)[nH]cn2
• InChI: InChI=1S/C17H19N9/c18-17-25-13(14-16(26-17)22-8-21-14)11-7-12(23-9-1-4-19-5-2-9)24-15-10(11)3-6-20-15/h3,6-9,19H,1-2,4-5H2,(H2,20,23,24)(H3,18,21,22,25,26)
• InChIKey: LDHJDVUAOFNETM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{6-[(piperidin-4-yl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-9H-purin-2-amine
• IUPAC传统名: 6-[6-(piperidin-4-ylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-9H-purin-2-amine
• 别名: 6-[6-(piperidin-4-ylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-9H-purin-2-amine

理论计算性质

JChem

• Acid pKa: 10.329046
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -2.71598
• LogD (pH = 7.4): -1.951321
• Log P: 0.02351647
• 摩尔折射率: 100.5419 cm^3
• 极化性: 39.09121 Å^3
• 极化表面积: 133.22 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: 5
• 质子供体: 5
• Log P: 0.6
• LOG S: -2.36
• 极化表面积: 133.22 Å^2
• 可自由旋转的化学键: 3