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

• ChemBase编号: 461668
• 分子式: C16H18N6OS
• 平均质量: 342.41872
• 单一同位素质量: 342.12628023
• SMILES: c12c(cnn1cc(cn2)C)C(=O)NCc1nc(sc1)N1CCCC1
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C16H18N6OS/c1-11-6-17-14-13(8-19-22(14)9-11)15(23)18-7-12-10-24-16(20-12)21-4-2-3-5-21/h6,8-10H,2-5,7H2,1H3,(H,18,23)
• InChIKey: ZYRGYRXQOXXJME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.616367
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9031578
• LogD (pH = 7.4): 1.9035324
• Log P: 1.9035395
• 摩尔折射率: 103.5316 cm^3
• 极化性: 34.037453 Å^3
• 极化表面积: 75.42 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: 1
• Log P: 1.17
• LOG S: -2.7
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 4