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

• ChemBase编号: 543581
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)NCc1nc(sc1)N1CCCC1)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2C)C(=O)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C17H20N6OS/c1-11-7-15-20-14(8-12(2)23(15)21-11)16(24)18-9-13-10-25-17(19-13)22-5-3-4-6-22/h7-8,10H,3-6,9H2,1-2H3,(H,18,24)
• InChIKey: QBTUFHZLPCMKGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.95724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1063313
• LogD (pH = 7.4): 2.1068926
• Log P: 2.1069
• 摩尔折射率: 107.8596 cm^3
• 极化性: 35.78998 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: 0.9
• LOG S: -2.57
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 4