5-methyl-4-(1-methyl-1H-pyrazol-5-yl)-2-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}pyrimidine

• ChemBase编号: 676355
• 分子式: C20H20N8O
• 平均质量: 388.4258
• 单一同位素质量: 388.1760073
• SMILES: n1c(onc1c1cnccc1)C1N(c2nc(c3n(ncc3)C)c(cn2)C)CCC1
• Canonical SMILES: Cc1cnc(nc1c1ccnn1C)N1CCCC1c1onc(n1)c1cccnc1
• InChI: InChI=1S/C20H20N8O/c1-13-11-22-20(24-17(13)15-7-9-23-27(15)2)28-10-4-6-16(28)19-25-18(26-29-19)14-5-3-8-21-12-14/h3,5,7-9,11-12,16H,4,6,10H2,1-2H3
• InChIKey: QUFAOTKAMAJMBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-(1-methyl-1H-pyrazol-5-yl)-2-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}pyrimidine
• IUPAC传统名: 5-methyl-4-(2-methylpyrazol-3-yl)-2-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}pyrimidine
• 别名: 5-methyl-4-(1-methyl-1H-pyrazol-5-yl)-2-[2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.9676394
• LogD (pH = 7.4): 2.9751883
• Log P: 2.975285
• 摩尔折射率: 130.7794 cm^3
• 极化性: 41.684452 Å^3
• 极化表面积: 98.65 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: 7
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.62
• 极化表面积: 98.65 Å^2
• 可自由旋转的化学键: 4