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

• ChemBase编号: 719552
• 分子式: C17H18N6
• 平均质量: 306.36502
• 单一同位素质量: 306.15929461
• SMILES: n12c(nc(cc1NCCc1nc3c(n1C)cccc3)C)ccn2
• Canonical SMILES: Cc1cc(NCCc2nc3c(n2C)cccc3)n2c(n1)ccn2
• InChI: InChI=1S/C17H18N6/c1-12-11-17(23-16(20-12)8-10-19-23)18-9-7-15-21-13-5-3-4-6-14(13)22(15)2/h3-6,8,10-11,18H,7,9H2,1-2H3
• InChIKey: RJVCADNTZNROGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3684733
• LogD (pH = 7.4): 1.8772384
• Log P: 1.8909985
• 摩尔折射率: 100.2584 cm^3
• 极化性: 34.56544 Å^3
• 极化表面积: 60.04 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 2.9
• LOG S: -5.02
• 极化表面积: 60.04 Å^2