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

• ChemBase编号: 731331
• 分子式: C17H17N7
• 平均质量: 319.36378
• 单一同位素质量: 319.15454358
• SMILES: c12c([nH]c3c1cccc3C)CCN(c1nc(nc3c1cn[nH]3)N)C2
• Canonical SMILES: Nc1nc(N2CCc3c(C2)c2cccc(c2[nH]3)C)c2c(n1)[nH]nc2
• InChI: InChI=1S/C17H17N7/c1-9-3-2-4-10-12-8-24(6-5-13(12)20-14(9)10)16-11-7-19-23-15(11)21-17(18)22-16/h2-4,7,20H,5-6,8H2,1H3,(H3,18,19,21,22,23)
• InChIKey: MLVXWGHGGUJVDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-methyl-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-{6-methyl-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-1H-pyrazolo[3,4-d]pyrimidin-6-amine
• 别名: 4-(6-methyl-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): 1.482854
• LogD (pH = 7.4): 1.8002868
• Log P: 2.3604655
• 摩尔折射率: 96.1163 cm^3
• 极化性: 35.740868 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: 3.44
• LOG S: -5.57
• 极化表面积: 99.51 Å^2
• 可自由旋转的化学键: 1