N,6-dimethyl-N-{[3-(methylsulfanyl)phenyl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 635512
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N(Cc1cc(SC)ccc1)C
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)c1cnn2c1ncc(c2)C)C
• InChI: InChI=1S/C17H18N4OS/c1-12-8-18-16-15(9-19-21(16)10-12)17(22)20(2)11-13-5-4-6-14(7-13)23-3/h4-10H,11H2,1-3H3
• InChIKey: URRRLURYGIDUGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-N-{[3-(methylsulfanyl)phenyl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N,6-dimethyl-N-{[3-(methylsulfanyl)phenyl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N,6-dimethyl-N-[3-(methylthio)benzyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8170733
• LogD (pH = 7.4): 2.8170767
• Log P: 2.8170767
• 摩尔折射率: 105.0581 cm^3
• 极化性: 35.149967 Å^3
• 极化表面积: 50.5 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: 3
• 质子供体: 0
• Log P: 0.49
• LOG S: -2.0
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4