N-(2-hydroxyethyl)-5-{5-methylthieno[2,3-d]pyrimidin-4-yl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 793793
• 分子式: C16H18N6O2S
• 平均质量: 358.41812
• 单一同位素质量: 358.12119485
• SMILES: c1(nn2c(c1)CN(c1c3c(scc3C)ncn1)CC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CC2)c1ncnc2c1c(C)cs2
• InChI: InChI=1S/C16H18N6O2S/c1-10-8-25-16-13(10)14(18-9-19-16)21-3-4-22-11(7-21)6-12(20-22)15(24)17-2-5-23/h6,8-9,23H,2-5,7H2,1H3,(H,17,24)
• InChIKey: NVMWGFXHPSPCPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.018679
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1732292
• LogD (pH = 7.4): 1.1799328
• Log P: 1.1800191
• 摩尔折射率: 107.1182 cm^3
• 极化性: 35.292435 Å^3
• 极化表面积: 96.17 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: 5
• 质子供体: 2
• Log P: 0.95
• LOG S: -2.62
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 4