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

• ChemBase编号: 360955
• 分子式: C18H19N7S
• 平均质量: 365.45536
• 单一同位素质量: 365.14226464
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCc1nc(sc1)c1ncccn1)CC
• Canonical SMILES: CCc1cc(NCc2csc(n2)c2ncccn2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C18H19N7S/c1-4-13-8-15(25-17(22-13)11(2)12(3)24-25)21-9-14-10-26-18(23-14)16-19-6-5-7-20-16/h5-8,10,21H,4,9H2,1-3H3
• InChIKey: CCUMWRVCJKFXJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2,3-dimethyl-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-2,3-dimethyl-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-2,3-dimethyl-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1146166
• LogD (pH = 7.4): 3.114932
• Log P: 3.114936
• 摩尔折射率: 133.4114 cm^3
• 极化性: 37.721367 Å^3
• 极化表面积: 80.89 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: 5
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.38
• 极化表面积: 80.89 Å^2
• 可自由旋转的化学键: 5