({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)(methyl)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine

• ChemBase编号: 664487
• 分子式: C16H21N5S
• 平均质量: 315.43644
• 单一同位素质量: 315.1517667
• SMILES: c12n(ncc1CN(CCc1c(ncs1)C)C)c(cc(n2)C)C
• Canonical SMILES: CN(Cc1cnn2c1nc(C)cc2C)CCc1scnc1C
• InChI: InChI=1S/C16H21N5S/c1-11-7-12(2)21-16(19-11)14(8-18-21)9-20(4)6-5-15-13(3)17-10-22-15/h7-8,10H,5-6,9H2,1-4H3
• InChIKey: HVALTVKDQZKOAO-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-(4-methyl-1,3-thiazol-5-yl)ethyl]amine
• IUPAC传统名: ({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)(methyl)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine
• 别名: N-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-N-methyl-2-(4-methyl-1,3-thiazol-5-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8315772
• LogD (pH = 7.4): 0.94132835
• Log P: 1.8610376
• 摩尔折射率: 101.1195 cm^3
• 极化性: 33.85074 Å^3
• 极化表面积: 46.32 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: 1.78
• LOG S: -2.01
• 极化表面积: 46.32 Å^2
• 可自由旋转的化学键: 5