N2-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-N1-(3-methylpyridin-2-yl)ethane-1,2-diamine

• ChemBase编号: 615494
• 分子式: C17H23N7
• 平均质量: 325.41142
• 单一同位素质量: 325.20149377
• SMILES: c12c(c(nc(n1)CCC)NCCNc1ncccc1C)cnn2C
• Canonical SMILES: CCCc1nc(NCCNc2ncccc2C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H23N7/c1-4-6-14-22-16(13-11-21-24(3)17(13)23-14)20-10-9-19-15-12(2)7-5-8-18-15/h5,7-8,11H,4,6,9-10H2,1-3H3,(H,18,19)(H,20,22,23)
• InChIKey: AOCXHOXMBMEUHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-N1-(3-methylpyridin-2-yl)ethane-1,2-diamine
• IUPAC传统名: N2-{1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}-N1-(3-methylpyridin-2-yl)ethane-1,2-diamine
• 别名: N-(1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-N'-(3-methylpyridin-2-yl)ethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 18.649422
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4999446
• LogD (pH = 7.4): 2.6698143
• Log P: 2.8425994
• 摩尔折射率: 109.7462 cm^3
• 极化性: 35.819412 Å^3
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.49
• LOG S: -4.29
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 7