N,7-dimethyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 505586
• 分子式: C17H15N5OS2
• 平均质量: 369.4639
• 单一同位素质量: 369.07180213
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N(Cc1nc(sc1)c1sccc1)C
• Canonical SMILES: CN(C(=O)c1cnc2n(c1C)ncc2)Cc1csc(n1)c1cccs1
• InChI: InChI=1S/C17H15N5OS2/c1-11-13(8-18-15-5-6-19-22(11)15)17(23)21(2)9-12-10-25-16(20-12)14-4-3-7-24-14/h3-8,10H,9H2,1-2H3
• InChIKey: AMLYRPWDCSIVAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,7-dimethyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N,7-dimethyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N,7-dimethyl-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}pyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.417118
• LogD (pH = 7.4): 2.4171817
• Log P: 2.4171824
• 摩尔折射率: 119.0854 cm^3
• 极化性: 37.02998 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: 2.08
• LOG S: -3.67
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 4