1,3-dimethyl-N-[(4-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 765935
• 分子式: C16H17N7
• 平均质量: 307.35308
• 单一同位素质量: 307.15454358
• SMILES: n1n(c2c(c1C)c(ncn2)NCc1nc2c([nH]1)cccc2C)C
• Canonical SMILES: Cc1nn(c2c1c(ncn2)NCc1nc2c([nH]1)cccc2C)C
• InChI: InChI=1S/C16H17N7/c1-9-5-4-6-11-14(9)21-12(20-11)7-17-15-13-10(2)22-23(3)16(13)19-8-18-15/h4-6,8H,7H2,1-3H3,(H,20,21)(H,17,18,19)
• InChIKey: IULREMZRTRUVGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-[(4-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1,3-dimethyl-N-[(4-methyl-1H-1,3-benzodiazol-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1,3-dimethyl-N-[(4-methyl-1H-benzimidazol-2-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• LogD (pH = 7.4): 1.6232831
• Log P: 1.6598604
• 摩尔折射率: 100.8961 cm^3
• 极化性: 34.369217 Å^3
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.989038
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.60295117

Provided by Chembridge

• Log P: 2.15
• LOG S: -4.39
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2