({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)(methyl)[2-(2-methyl-1H-imidazol-1-yl)ethyl]amine

• ChemBase编号: 621563
• 分子式: C16H22N6
• 平均质量: 298.38608
• 单一同位素质量: 298.19059473
• SMILES: c12n(ncc1CN(CCn1c(ncc1)C)C)c(cc(n2)C)C
• Canonical SMILES: CN(Cc1cnn2c1nc(C)cc2C)CCn1ccnc1C
• InChI: InChI=1S/C16H22N6/c1-12-9-13(2)22-16(19-12)15(10-18-22)11-20(4)7-8-21-6-5-17-14(21)3/h5-6,9-10H,7-8,11H2,1-4H3
• InChIKey: OWAJQAVMBXCAMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)(methyl)[2-(2-methyl-1H-imidazol-1-yl)ethyl]amine
• IUPAC传统名: ({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)(methyl)[2-(2-methylimidazol-1-yl)ethyl]amine
• 别名: N-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-N-methyl-2-(2-methyl-1H-imidazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9863107
• LogD (pH = 7.4): 0.24433474
• Log P: 0.9552925
• 摩尔折射率: 98.4387 cm^3
• 极化性: 32.893467 Å^3
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.05
• LOG S: -1.26
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 5