2,3,5-trimethyl-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 339039
• 分子式: C16H22N6S
• 平均质量: 330.45108
• 单一同位素质量: 330.16266573
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCSCc1c(nc[nH]1)C)C
• Canonical SMILES: Cc1cc(NCCSCc2[nH]cnc2C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C16H22N6S/c1-10-7-15(22-16(20-10)11(2)12(3)21-22)17-5-6-23-8-14-13(4)18-9-19-14/h7,9,17H,5-6,8H2,1-4H3,(H,18,19)
• InChIKey: GVXFZNBUXMOBFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,5-trimethyl-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 2,3,5-trimethyl-N-(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 2,3,5-trimethyl-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}ethyl)pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 14.155436
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.40215746
• LogD (pH = 7.4): 1.1318666
• Log P: 1.1812615
• 摩尔折射率: 106.8104 cm^3
• 极化性: 35.571156 Å^3
• 极化表面积: 70.9 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: 3
• 质子供体: 2
• Log P: 2.46
• LOG S: -3.71
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 6