N,1,3-trimethyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 506740
• 分子式: C17H19N7
• 平均质量: 321.37966
• 单一同位素质量: 321.17019364
• SMILES: c12c(n(nc1C)C)ncnc2N(Cc1nc2c([nH]1)ccc(c2)C)C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)CN(c1ncnc2c1c(C)nn2C)C
• InChI: InChI=1S/C17H19N7/c1-10-5-6-12-13(7-10)21-14(20-12)8-23(3)16-15-11(2)22-24(4)17(15)19-9-18-16/h5-7,9H,8H2,1-4H3,(H,20,21)
• InChIKey: LNABLFXBTYPZSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,3-trimethyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,1,3-trimethyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N,1,3-trimethyl-N-[(5-methyl-1H-benzimidazol-2-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 11.740775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2785403
• LogD (pH = 7.4): 2.2641091
• Log P: 2.2951262
• 摩尔折射率: 105.1309 cm^3
• 极化性: 36.2113 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -4.52
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 3