N-[(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 760113
• 分子式: C18H20N6
• 平均质量: 320.3916
• 单一同位素质量: 320.17494467
• SMILES: n12c(nc(cc1NCc1nc3c([nH]1)ccc(c3C)C)C)cc(n2)C
• Canonical SMILES: Cc1cc(NCc2[nH]c3c(n2)c(C)c(cc3)C)n2c(n1)cc(n2)C
• InChI: InChI=1S/C18H20N6/c1-10-5-6-14-18(13(10)4)22-15(21-14)9-19-16-7-11(2)20-17-8-12(3)23-24(16)17/h5-8,19H,9H2,1-4H3,(H,21,22)
• InChIKey: XMLUQHFWTSFLGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 12.25606
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1418383
• LogD (pH = 7.4): 2.578108
• Log P: 2.5885227
• 摩尔折射率: 105.3362 cm^3
• 极化性: 36.329998 Å^3
• 极化表面积: 70.9 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: 3
• 质子供体: 2
• Log P: 3.5
• LOG S: -5.64
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 3