N-[(5-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide

• ChemBase编号: 662835
• 分子式: C16H22N6OS
• 平均质量: 346.45048
• 单一同位素质量: 346.15758035
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1cnc(nc1)SCC)CC2
• Canonical SMILES: CCSc1ncc(cn1)CN1CCn2c(C1)cc(n2)CNC(=O)C
• InChI: InChI=1S/C16H22N6OS/c1-3-24-16-18-7-13(8-19-16)10-21-4-5-22-15(11-21)6-14(20-22)9-17-12(2)23/h6-8H,3-5,9-11H2,1-2H3,(H,17,23)
• InChIKey: YBIILLOOWORXFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide
• IUPAC传统名: N-[(5-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide
• 别名: N-[(5-{[2-(ethylthio)pyrimidin-5-yl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.895046
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8855531
• LogD (pH = 7.4): 0.37080416
• Log P: 0.47806165
• 摩尔折射率: 107.5872 cm^3
• 极化性: 36.522232 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: -0.95
• LOG S: -2.23
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6