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

• ChemBase编号: 576515
• 分子式: C14H16N6OS
• 平均质量: 316.38144
• 单一同位素质量: 316.11063016
• SMILES: c12c(cnn1cc(cn2)C)C(=O)NCc1c(nns1)C(C)C
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)NCc1snnc1C(C)C
• InChI: InChI=1S/C14H16N6OS/c1-8(2)12-11(22-19-18-12)6-16-14(21)10-5-17-20-7-9(3)4-15-13(10)20/h4-5,7-8H,6H2,1-3H3,(H,16,21)
• InChIKey: PPSJUUXPDYPLTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.528256
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0612488
• LogD (pH = 7.4): 2.06125
• Log P: 2.0612528
• 摩尔折射率: 95.2775 cm^3
• 极化性: 30.8831 Å^3
• 极化表面积: 85.07 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: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -2.96
• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 4