5-methyl-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 702865
• 分子式: C17H18N6
• 平均质量: 306.36502
• 单一同位素质量: 306.15929461
• SMILES: c1(n2c(nc(c1)C)ccn2)NC(c1nc2c([nH]1)ccc(c2)C)C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)C(Nc1cc(C)nc2n1ncc2)C
• InChI: InChI=1S/C17H18N6/c1-10-4-5-13-14(8-10)22-17(21-13)12(3)20-16-9-11(2)19-15-6-7-18-23(15)16/h4-9,12,20H,1-3H3,(H,21,22)
• InChIKey: STKSUGWCGQEELZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.674154
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2675815
• LogD (pH = 7.4): 2.5082314
• Log P: 2.5124953
• 摩尔折射率: 100.1974 cm^3
• 极化性: 34.645775 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: 2.93
• LOG S: -5.05
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 3