1-methyl-6-propyl-N-[2-(pyrrolidin-1-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 478167
• 分子式: C15H24N6
• 平均质量: 288.39126
• 单一同位素质量: 288.2062448
• SMILES: c12c(c(nc(n1)CCC)NCCN1CCCC1)cnn2C
• Canonical SMILES: CCCc1nc(NCCN2CCCC2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C15H24N6/c1-3-6-13-18-14(12-11-17-20(2)15(12)19-13)16-7-10-21-8-4-5-9-21/h11H,3-10H2,1-2H3,(H,16,18,19)
• InChIKey: GLPVALBCIOQLBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-propyl-N-[2-(pyrrolidin-1-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1-methyl-6-propyl-N-[2-(pyrrolidin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-methyl-6-propyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.66141
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1740788
• LogD (pH = 7.4): 0.54398584
• Log P: 1.9747852
• 摩尔折射率: 97.8257 cm^3
• 极化性: 32.382153 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.91
• LOG S: -2.4
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6