1-methyl-N-[(5-methylpyrazin-2-yl)methyl]-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 538731
• 分子式: C15H19N7
• 平均质量: 297.35826
• 单一同位素质量: 297.17019364
• SMILES: c12c(c(nc(n1)CCC)NCc1ncc(nc1)C)cnn2C
• Canonical SMILES: CCCc1nc(NCc2cnc(cn2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C15H19N7/c1-4-5-13-20-14(12-9-19-22(3)15(12)21-13)18-8-11-7-16-10(2)6-17-11/h6-7,9H,4-5,8H2,1-3H3,(H,18,20,21)
• InChIKey: FMMGSUIGBHZIID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(5-methylpyrazin-2-yl)methyl]-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1-methyl-N-[(5-methylpyrazin-2-yl)methyl]-6-propylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-methyl-N-[(5-methyl-2-pyrazinyl)methyl]-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.622458
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0864543
• LogD (pH = 7.4): 1.2150745
• Log P: 1.2169894
• 摩尔折射率: 96.6337 cm^3
• 极化性: 31.944105 Å^3
• 极化表面积: 81.41 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: 5
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.11
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5