N-(2-hydroxyethyl)-3-{5-[2-(methylsulfanyl)pyrimidin-4-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase编号: 429417
• 分子式: C16H22N6O2S
• 平均质量: 362.44988
• 单一同位素质量: 362.15249497
• SMILES: c12n(nc(c1)CCC(=O)NCCO)CCN(c1nc(ncc1)SC)C2
• Canonical SMILES: OCCNC(=O)CCc1nn2c(c1)CN(CC2)c1ccnc(n1)SC
• InChI: InChI=1S/C16H22N6O2S/c1-25-16-18-5-4-14(19-16)21-7-8-22-13(11-21)10-12(20-22)2-3-15(24)17-6-9-23/h4-5,10,23H,2-3,6-9,11H2,1H3,(H,17,24)
• InChIKey: GFPFXOXDCJJWLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-3-{5-[2-(methylsulfanyl)pyrimidin-4-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC传统名: N-(2-hydroxyethyl)-3-{5-[2-(methylsulfanyl)pyrimidin-4-yl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• 别名: N-(2-hydroxyethyl)-3-{5-[2-(methylthio)-4-pyrimidinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanamide

理论计算性质

JChem

• Acid pKa: 14.93421
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.36246386
• LogD (pH = 7.4): 0.6378231
• Log P: 0.6429137
• 摩尔折射率: 110.0898 cm^3
• 极化性: 36.794086 Å^3
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.86
• LOG S: -2.42
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 7