4-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidine

• ChemBase编号: 567023
• 分子式: C19H19ClN6
• 平均质量: 366.84736
• 单一同位素质量: 366.13597232
• SMILES: c12c(n(nc2C)C)nc(nc1N1Cc2c([nH]c3c2cccc3Cl)CC1)C
• Canonical SMILES: Cc1nc(N2CCc3c(C2)c2cccc(c2[nH]3)Cl)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C19H19ClN6/c1-10-16-18(25(3)24-10)21-11(2)22-19(16)26-8-7-15-13(9-26)12-5-4-6-14(20)17(12)23-15/h4-6,23H,7-9H2,1-3H3
• InChIKey: KPMAORLTSNFOTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 3.393708
• LogD (pH = 7.4): 3.490271
• Log P: 3.491653
• 摩尔折射率: 115.6654 cm^3
• 极化性: 40.00374 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 14.813683
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 2.73
• LOG S: -6.88
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 3