N-(2-hydroxyethyl)-5-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 663081
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(nc(nc1)C(C)C)C)CC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CC2)C(=O)c1cnc(nc1C)C(C)C
• InChI: InChI=1S/C18H24N6O3/c1-11(2)16-20-9-14(12(3)21-16)18(27)23-5-6-24-13(10-23)8-15(22-24)17(26)19-4-7-25/h8-9,11,25H,4-7,10H2,1-3H3,(H,19,26)
• InChIKey: HYUINWSCARVOGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.018519
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.33108762
• LogD (pH = 7.4): -0.33097592
• Log P: -0.3309744
• 摩尔折射率: 111.3313 cm^3
• 极化性: 37.022514 Å^3
• 极化表面积: 113.24 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: 2
• Log P: -0.28
• LOG S: -2.99
• 极化表面积: 113.24 Å^2
• 可自由旋转的化学键: 5