N-(2-hydroxyethyl)-5-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 341136
• 分子式: C20H22N6O3
• 平均质量: 394.42708
• 单一同位素质量: 394.17533859
• SMILES: c1(nn2c(c1)CN(c1nc(c3c(O)cccc3)nc(c1)C)CC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CC2)c1cc(C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C20H22N6O3/c1-13-10-18(23-19(22-13)15-4-2-3-5-17(15)28)25-7-8-26-14(12-25)11-16(24-26)20(29)21-6-9-27/h2-5,10-11,27-28H,6-9,12H2,1H3,(H,21,29)
• InChIKey: HNZKXSKIBFRFFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-5-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-5-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-(2-hydroxyethyl)-5-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.3423314
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.3490689
• LogD (pH = 7.4): 1.2637221
• Log P: 1.486521
• 摩尔折射率: 130.7678 cm^3
• 极化性: 40.61192 Å^3
• 极化表面积: 116.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.92
• LOG S: -2.29
• 极化表面积: 116.4 Å^2
• 可自由旋转的化学键: 5