4-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-1H-pyrazolo[3,4-d]pyrimidin-6-amine

• ChemBase编号: 665260
• 分子式: C16H15N7
• 平均质量: 305.3372
• 单一同位素质量: 305.13889352
• SMILES: c1(nc(nc2c1cn[nH]2)N)N1Cc2c([nH]c3c2cccc3)CC1
• Canonical SMILES: Nc1nc(N2CCc3c(C2)c2ccccc2[nH]3)c2c(n1)[nH]nc2
• InChI: InChI=1S/C16H15N7/c17-16-20-14-10(7-18-22-14)15(21-16)23-6-5-13-11(8-23)9-3-1-2-4-12(9)19-13/h1-4,7,19H,5-6,8H2,(H3,17,18,20,21,22)
• InChIKey: DNSDSJXOLILZFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-1H-pyrazolo[3,4-d]pyrimidin-6-amine
• IUPAC传统名: 4-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-1H-pyrazolo[3,4-d]pyrimidin-6-amine
• 别名: 4-(1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine

理论计算性质

JChem

• Acid pKa: 5.5864105
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.9694326
• LogD (pH = 7.4): 1.2868655
• Log P: 1.8470441
• 摩尔折射率: 91.0751 cm^3
• 极化性: 33.97528 Å^3
• 极化表面积: 99.51 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: 3
• Log P: 2.94
• LOG S: -5.04
• 极化表面积: 99.51 Å^2
• 可自由旋转的化学键: 1