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

• ChemBase编号: 682534
• 分子式: C16H21N5S
• 平均质量: 315.43644
• 单一同位素质量: 315.1517667
• SMILES: c12n(ncc1CN(C(c1nc(cs1)C)C)C)c(cc(n2)C)C
• Canonical SMILES: Cc1csc(n1)C(N(Cc1cnn2c1nc(C)cc2C)C)C
• InChI: InChI=1S/C16H21N5S/c1-10-6-12(3)21-15(18-10)14(7-17-21)8-20(5)13(4)16-19-11(2)9-22-16/h6-7,9,13H,8H2,1-5H3
• InChIKey: GHRRWNOMXYIZAJ-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)[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amine
• IUPAC传统名: ({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)(methyl)[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amine
• 别名: N-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-N-methyl-1-(4-methyl-1,3-thiazol-2-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9722644
• LogD (pH = 7.4): 2.0211706
• Log P: 2.0818677
• 摩尔折射率: 100.2909 cm^3
• 极化性: 33.930588 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: 2.99
• LOG S: -3.05
• 极化表面积: 46.32 Å^2
• 可自由旋转的化学键: 4