N-(2-hydroxyethyl)-3-[5-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide

• ChemBase编号: 841315
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: n12c(nc(c1)CN1Cc3n(nc(c3)CCC(=O)NCCO)CC1)ccc(c2)C
• Canonical SMILES: OCCNC(=O)CCc1nn2c(c1)CN(CC2)Cc1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C20H26N6O2/c1-15-2-4-19-22-17(13-25(19)11-15)12-24-7-8-26-18(14-24)10-16(23-26)3-5-20(28)21-6-9-27/h2,4,10-11,13,27H,3,5-9,12,14H2,1H3,(H,21,28)
• InChIKey: HWEBWUNZFYSIBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-3-[5-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide
• IUPAC传统名: N-(2-hydroxyethyl)-3-[5-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide
• 别名: N-(2-hydroxyethyl)-3-{5-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanamide

理论计算性质

JChem

• Acid pKa: 15.11451
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3884366
• LogD (pH = 7.4): -0.19327506
• Log P: -0.12048682
• 摩尔折射率: 118.9186 cm^3
• 极化性: 40.57706 Å^3
• 极化表面积: 87.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.92
• LOG S: -2.51
• 极化表面积: 87.69 Å^2
• 可自由旋转的化学键: 7