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

• ChemBase编号: 854945
• 分子式: C17H23N5S
• 平均质量: 329.46302
• 单一同位素质量: 329.16741676
• SMILES: c12n(ncc1CN(Cc1nc(sc1)C(C)C)C)c(cc(n2)C)C
• Canonical SMILES: CN(Cc1cnn2c1nc(C)cc2C)Cc1csc(n1)C(C)C
• InChI: InChI=1S/C17H23N5S/c1-11(2)17-20-15(10-23-17)9-21(5)8-14-7-18-22-13(4)6-12(3)19-16(14)22/h6-7,10-11H,8-9H2,1-5H3
• InChIKey: AJDQUKSXIGUMDR-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-(propan-2-yl)-1,3-thiazol-4-yl]methyl}amine
• IUPAC传统名: ({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)[(2-isopropyl-1,3-thiazol-4-yl)methyl]methylamine
• 别名: 1-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0747151
• LogD (pH = 7.4): 2.7362683
• Log P: 2.7566254
• 摩尔折射率: 104.9984 cm^3
• 极化性: 35.770264 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: 2.62
• LOG S: -2.83
• 极化表面积: 46.32 Å^2
• 可自由旋转的化学键: 5