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

• ChemBase编号: 570711
• 分子式: C17H20N6O2S
• 平均质量: 372.4447
• 单一同位素质量: 372.13684491
• SMILES: c12n(nc(c1)CCC(=O)NCCO)CCN(c1c3c(ncn1)scc3)C2
• Canonical SMILES: OCCNC(=O)CCc1nn2c(c1)CN(CC2)c1ncnc2c1ccs2
• InChI: InChI=1S/C17H20N6O2S/c24-7-4-18-15(25)2-1-12-9-13-10-22(5-6-23(13)21-12)16-14-3-8-26-17(14)20-11-19-16/h3,8-9,11,24H,1-2,4-7,10H2,(H,18,25)
• InChIKey: WDOBXZJXSSIEQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.049929
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5693093
• LogD (pH = 7.4): 0.5792689
• Log P: 0.5793974
• 摩尔折射率: 110.6776 cm^3
• 极化性: 37.401012 Å^3
• 极化表面积: 96.17 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: 2
• Log P: -0.97
• LOG S: -2.4
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 6