N,5,7-trimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 632044
• 分子式: C16H19N5OS
• 平均质量: 329.41996
• 单一同位素质量: 329.13103125
• SMILES: c12n(nc(c1)C(=O)N(CCc1c(ncs1)C)C)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)cc(n2)C(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C16H19N5OS/c1-10-7-11(2)21-15(18-10)8-13(19-21)16(22)20(4)6-5-14-12(3)17-9-23-14/h7-9H,5-6H2,1-4H3
• InChIKey: IFYAHVVRBAUVGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5,7-trimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N,5,7-trimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N,5,7-trimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6031514
• LogD (pH = 7.4): 1.6034794
• Log P: 1.6034836
• 摩尔折射率: 101.0766 cm^3
• 极化性: 33.448574 Å^3
• 极化表面积: 63.39 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: 0.32
• LOG S: -3.19
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 4