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

• ChemBase编号: 755314
• 分子式: C15H21N7O2
• 平均质量: 331.37294
• 单一同位素质量: 331.17567295
• SMILES: c1(nn2c(c1)CN(c1nc(ccn1)NCC)CC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CC2)c1nccc(n1)NCC
• InChI: InChI=1S/C15H21N7O2/c1-2-16-13-3-4-18-15(19-13)21-6-7-22-11(10-21)9-12(20-22)14(24)17-5-8-23/h3-4,9,23H,2,5-8,10H2,1H3,(H,17,24)(H,16,18,19)
• InChIKey: JRLCFYBZKXMTFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.018528
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.2513463
• LogD (pH = 7.4): -0.19909336
• Log P: -0.06851702
• 摩尔折射率: 103.6727 cm^3
• 极化性: 32.84483 Å^3
• 极化表面积: 108.2 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: 3
• Log P: 0.58
• LOG S: -2.11
• 极化表面积: 108.2 Å^2
• 可自由旋转的化学键: 6