1-methyl-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 433800
• 分子式: C18H21N7
• 平均质量: 335.40624
• 单一同位素质量: 335.18584371
• SMILES: c12c(c(nc(n1)CCC)NCc1nc3n(c1)cc(cc3)C)cnn2C
• Canonical SMILES: CCCc1nc(NCc2cn3c(n2)ccc(c3)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H21N7/c1-4-5-15-22-17(14-9-20-24(3)18(14)23-15)19-8-13-11-25-10-12(2)6-7-16(25)21-13/h6-7,9-11H,4-5,8H2,1-3H3,(H,19,22,23)
• InChIKey: FQMAPSXTWGAYHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1-methyl-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-6-propylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-methyl-N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.632296
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0732827
• LogD (pH = 7.4): 2.9224188
• Log P: 2.9518917
• 摩尔折射率: 111.2756 cm^3
• 极化性: 36.68829 Å^3
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -5.85
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 5