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

• ChemBase编号: 784560
• 分子式: C13H16N6S2
• 平均质量: 320.43634
• 单一同位素质量: 320.08778654
• SMILES: n12c(nc(cc1NCCCSc1sc(nn1)C)C)ccn2
• Canonical SMILES: Cc1nnc(s1)SCCCNc1cc(C)nc2n1ncc2
• InChI: InChI=1S/C13H16N6S2/c1-9-8-12(19-11(16-9)4-6-15-19)14-5-3-7-20-13-18-17-10(2)21-13/h4,6,8,14H,3,5,7H2,1-2H3
• InChIKey: CESKRKGFBWOPEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}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): 1.314838
• LogD (pH = 7.4): 1.3148918
• Log P: 1.3148925
• 摩尔折射率: 98.8199 cm^3
• 极化性: 32.201447 Å^3
• 极化表面积: 68.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.78
• 极化表面积: 68.0 Å^2
• 可自由旋转的化学键: 6