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

• ChemBase编号: 324169
• 分子式: C17H22FN7O
• 平均质量: 359.4012832
• 单一同位素质量: 359.18698658
• SMILES: n1c(N2Cc3n(nc(c3)CNC(=O)C)CC2)ncc(c1N1CCCC1)F
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)c1ncc(c(n1)N1CCCC1)F
• InChI: InChI=1S/C17H22FN7O/c1-12(26)19-9-13-8-14-11-24(6-7-25(14)22-13)17-20-10-15(18)16(21-17)23-4-2-3-5-23/h8,10H,2-7,9,11H2,1H3,(H,19,26)
• InChIKey: GMRROZOCWRUCFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.489238
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.90813804
• LogD (pH = 7.4): 1.012934
• Log P: 1.0144625
• 摩尔折射率: 108.4159 cm^3
• 极化性: 35.06661 Å^3
• 极化表面积: 79.18 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: 0.92
• LOG S: -2.61
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4