({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)(methyl)(quinolin-2-ylmethyl)amine

• ChemBase编号: 772233
• 分子式: C20H21N5
• 平均质量: 331.41424
• 单一同位素质量: 331.1796957
• SMILES: c12n(ncc1CN(Cc1nc3c(cc1)cccc3)C)c(cc(n2)C)C
• Canonical SMILES: CN(Cc1cnn2c1nc(C)cc2C)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C20H21N5/c1-14-10-15(2)25-20(22-14)17(11-21-25)12-24(3)13-18-9-8-16-6-4-5-7-19(16)23-18/h4-11H,12-13H2,1-3H3
• InChIKey: KAIAUWZOZFAYHJ-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)(quinolin-2-ylmethyl)amine
• IUPAC传统名: ({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)(methyl)(quinolin-2-ylmethyl)amine
• 别名: 1-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-N-methyl-N-(quinolin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6571641
• LogD (pH = 7.4): 2.8086033
• Log P: 2.8889005
• 摩尔折射率: 110.0692 cm^3
• 极化性: 39.216724 Å^3
• 极化表面积: 46.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.05
• 极化表面积: 46.32 Å^2
• 可自由旋转的化学键: 4