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

• ChemBase编号: 352393
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: c1(nn2c(c1)CN(c1cc(N3CCCCC3)ncn1)CC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CC2)c1ncnc(c1)N1CCCCC1
• InChI: InChI=1S/C18H25N7O2/c26-9-4-19-18(27)15-10-14-12-24(7-8-25(14)22-15)17-11-16(20-13-21-17)23-5-2-1-3-6-23/h10-11,13,26H,1-9,12H2,(H,19,27)
• InChIKey: XIJBRNKOFWSJOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.01868
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.29406652
• LogD (pH = 7.4): 0.8716607
• Log P: 0.9759784
• 摩尔折射率: 115.6684 cm^3
• 极化性: 37.615955 Å^3
• 极化表面积: 99.41 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: 5
• 质子供体: 2
• Log P: 1.34
• LOG S: -3.05
• 极化表面积: 99.41 Å^2
• 可自由旋转的化学键: 5