2-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 446416
• 分子式: C14H18N6S
• 平均质量: 302.39792
• 单一同位素质量: 302.13136561
• SMILES: n12c(nc(cc1NCc1c(nns1)C)C(C)C)cc(n2)C
• Canonical SMILES: Cc1cc2n(n1)c(NCc1snnc1C)cc(n2)C(C)C
• InChI: InChI=1S/C14H18N6S/c1-8(2)11-6-13(15-7-12-10(4)17-19-21-12)20-14(16-11)5-9(3)18-20/h5-6,8,15H,7H2,1-4H3
• InChIKey: WWVBGMDVYNBKHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-isopropyl-2-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-isopropyl-2-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2979524
• LogD (pH = 7.4): 2.2983198
• Log P: 2.2983246
• 摩尔折射率: 94.8913 cm^3
• 极化性: 30.88343 Å^3
• 极化表面积: 68.0 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: 3.03
• LOG S: -3.99
• 极化表面积: 68.0 Å^2
• 可自由旋转的化学键: 4