1,3-dimethyl-4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-1H-pyrazolo[3,4-d]pyrimidine

• ChemBase编号: 678593
• 分子式: C18H18N6
• 平均质量: 318.37572
• 单一同位素质量: 318.15929461
• SMILES: c12c(n(nc2C)C)ncnc1N1Cc2c(c3c([nH]2)cccc3)CC1
• Canonical SMILES: Cn1nc(c2c1ncnc2N1CCc2c(C1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C18H18N6/c1-11-16-17(23(2)22-11)19-10-20-18(16)24-8-7-13-12-5-3-4-6-14(12)21-15(13)9-24/h3-6,10,21H,7-9H2,1-2H3
• InChIKey: NXMGVPCTAHEHBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-1H-pyrazolo[3,4-d]pyrimidine
• IUPAC传统名: 1,3-dimethyl-4-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pyrazolo[3,4-d]pyrimidine
• 别名: 2-(1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.433641
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7370023
• LogD (pH = 7.4): 2.4556046
• Log P: 2.4809318
• 摩尔折射率: 106.1258 cm^3
• 极化性: 36.378696 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: 2.07
• LOG S: -5.51
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 1