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

• ChemBase编号: 375419
• 分子式: C14H17N7O
• 平均质量: 299.33108
• 单一同位素质量: 299.1494582
• SMILES: c12c(c(nc(n1)COC)NCc1ncc(nc1)C)cnn2C
• Canonical SMILES: COCc1nc(NCc2cnc(cn2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C14H17N7O/c1-9-4-16-10(5-15-9)6-17-13-11-7-18-21(2)14(11)20-12(19-13)8-22-3/h4-5,7H,6,8H2,1-3H3,(H,17,19,20)
• InChIKey: XFQAVXQCNICBNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.22335
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.08284108
• LogD (pH = 7.4): -0.08180282
• Log P: -0.08178957
• 摩尔折射率: 93.8592 cm^3
• 极化性: 30.891907 Å^3
• 极化表面积: 90.64 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: 6
• 质子供体: 1
• Log P: -0.36
• LOG S: -2.39
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 5