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

• ChemBase编号: 420632
• 分子式: C14H18N6S
• 平均质量: 302.39792
• 单一同位素质量: 302.13136561
• SMILES: n12c(nc(cc1NCCSCc1c(nc[nH]1)C)C)ccn2
• Canonical SMILES: Cc1cc(NCCSCc2[nH]cnc2C)n2c(n1)ccn2
• InChI: InChI=1S/C14H18N6S/c1-10-7-14(20-13(19-10)3-4-18-20)15-5-6-21-8-12-11(2)16-9-17-12/h3-4,7,9,15H,5-6,8H2,1-2H3,(H,16,17)
• InChIKey: SDCVNHZZXBGNIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-methyl-N-(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-methyl-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): -0.24235614
• LogD (pH = 7.4): 0.48707852
• Log P: 0.53647
• 摩尔折射率: 97.1777 cm^3
• 极化性: 32.05219 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: 1.54
• LOG S: -2.72
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 6