2-(furan-2-yl)-5-{[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}pyrimidine

• ChemBase编号: 856559
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(nn2c(c1)CN(Cc1cnc(nc1)c1occc1)CC2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)Cc1cnc(nc1)c1ccco1)N1CCCC1
• InChI: InChI=1S/C20H22N6O2/c27-20(25-5-1-2-6-25)17-10-16-14-24(7-8-26(16)23-17)13-15-11-21-19(22-12-15)18-4-3-9-28-18/h3-4,9-12H,1-2,5-8,13-14H2
• InChIKey: PCSSOTYIKLWBAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-5-{[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}pyrimidine
• IUPAC传统名: 2-(furan-2-yl)-5-{[2-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}pyrimidine
• 别名: 5-{[2-(2-furyl)pyrimidin-5-yl]methyl}-2-(pyrrolidin-1-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0260375
• LogD (pH = 7.4): 1.1652442
• Log P: 1.1673418
• 摩尔折射率: 126.5323 cm^3
• 极化性: 39.670284 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.66
• LOG S: -2.52
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 4