4-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidine

• ChemBase编号: 578266
• 分子式: C18H17ClN6
• 平均质量: 352.82078
• 单一同位素质量: 352.12032225
• SMILES: c12c(n(nc2C)C)ncnc1N1Cc2c([nH]c3c2cc(cc3)Cl)CC1
• Canonical SMILES: Clc1ccc2c(c1)c1CN(CCc1[nH]2)c1ncnc2c1c(C)nn2C
• InChI: InChI=1S/C18H17ClN6/c1-10-16-17(24(2)23-10)20-9-21-18(16)25-6-5-15-13(8-25)12-7-11(19)3-4-14(12)22-15/h3-4,7,9,22H,5-6,8H2,1-2H3
• InChIKey: YNPTYOGKLNBVKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidine
• IUPAC传统名: 4-{8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-1,3-dimethylpyrazolo[3,4-d]pyrimidine
• 别名: 8-chloro-2-(1,3-dimethyl-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

• Acid pKa: 15.792267
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.106518
• LogD (pH = 7.4): 2.8305223
• Log P: 2.8562748
• 摩尔折射率: 111.041 cm^3
• 极化性: 38.221867 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -6.31
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 1