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

• ChemBase编号: 724065
• 分子式: C16H22N8
• 平均质量: 326.39948
• 单一同位素质量: 326.19674274
• SMILES: c12c(nc(nc1N(Cc1cnc(nc1)NC)C)CCC)n(nc2)C
• Canonical SMILES: CCCc1nc(N(Cc2cnc(nc2)NC)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H22N8/c1-5-6-13-21-14(12-9-20-24(4)15(12)22-13)23(3)10-11-7-18-16(17-2)19-8-11/h7-9H,5-6,10H2,1-4H3,(H,17,18,19)
• InChIKey: AEHWTBJWVQDUAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{[methyl({1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl})amino]methyl}pyrimidin-2-amine
• IUPAC传统名: N-methyl-5-{[methyl({1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl})amino]methyl}pyrimidin-2-amine
• 别名: N,1-dimethyl-N-{[2-(methylamino)-5-pyrimidinyl]methyl}-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.555817
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.0804276
• LogD (pH = 7.4): 2.1791096
• Log P: 2.1805208
• 摩尔折射率: 107.9171 cm^3
• 极化性: 35.007053 Å^3
• 极化表面积: 84.65 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: 5
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.25
• 极化表面积: 84.65 Å^2
• 可自由旋转的化学键: 6