2-methyl-6-[2-({1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]pyrimidin-4-ol

• ChemBase编号: 402674
• 分子式: C16H21N7O
• 平均质量: 327.38424
• 单一同位素质量: 327.18075833
• SMILES: c12c(c(nc(n1)CCC)NCCc1nc(nc(c1)O)C)cnn2C
• Canonical SMILES: CCCc1nc(NCCc2cc(O)nc(n2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H21N7O/c1-4-5-13-21-15(12-9-18-23(3)16(12)22-13)17-7-6-11-8-14(24)20-10(2)19-11/h8-9H,4-7H2,1-3H3,(H,17,21,22)(H,19,20,24)
• InChIKey: RQRCAUGWWDGGQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[2-({1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-[2-({1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]pyrimidin-4-ol
• 别名: 2-methyl-6-{2-[(1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl}-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.700755
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.6077275
• LogD (pH = 7.4): 2.607965
• Log P: 2.6079702
• 摩尔折射率: 104.6385 cm^3
• 极化性: 34.334858 Å^3
• 极化表面积: 101.64 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: 6
• 质子供体: 2
• Log P: 0.41
• LOG S: -1.94
• 极化表面积: 101.64 Å^2
• 可自由旋转的化学键: 6