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

• ChemBase编号: 709281
• 分子式: C20H22N6
• 平均质量: 346.42888
• 单一同位素质量: 346.19059473
• SMILES: c12c(N3Cc4c([nH]c5c4cccc5)CC3)nc(nc1n(nc2)C)CCC
• Canonical SMILES: CCCc1nc(N2CCc3c(C2)c2ccccc2[nH]3)c2c(n1)n(C)nc2
• InChI: InChI=1S/C20H22N6/c1-3-6-18-23-19-14(11-21-25(19)2)20(24-18)26-10-9-17-15(12-26)13-7-4-5-8-16(13)22-17/h4-5,7-8,11,22H,3,6,9-10,12H2,1-2H3
• InChIKey: ZWALVMFFEMECCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-propyl-4-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-1H-pyrazolo[3,4-d]pyrimidine
• IUPAC传统名: 1-methyl-6-propyl-4-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}pyrazolo[3,4-d]pyrimidine
• 别名: 2-(1-methyl-6-propyl-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: 15.907609
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7047098
• LogD (pH = 7.4): 3.7946687
• Log P: 3.7959461
• 摩尔折射率: 115.497 cm^3
• 极化性: 40.06852 Å^3
• 极化表面积: 62.63 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: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -6.55
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 3