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

• ChemBase编号: 378126
• 分子式: C21H22N8O
• 平均质量: 402.45238
• 单一同位素质量: 402.19165736
• SMILES: c1(c(nn(c1C)C)C)c1nc(N2C(c3nc(no3)c3cnccc3)CCC2)ncc1
• Canonical SMILES: Cc1nn(c(c1c1ccnc(n1)N1CCCC1c1onc(n1)c1cccnc1)C)C
• InChI: InChI=1S/C21H22N8O/c1-13-18(14(2)28(3)26-13)16-8-10-23-21(24-16)29-11-5-7-17(29)20-25-19(27-30-20)15-6-4-9-22-12-15/h4,6,8-10,12,17H,5,7,11H2,1-3H3
• InChIKey: VXXUVIWTORBTNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.9490478
• LogD (pH = 7.4): 2.9570014
• Log P: 2.9571035
• 摩尔折射率: 135.6019 cm^3
• 极化性: 43.45098 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: 1.38
• LOG S: -3.31
• 极化表面积: 98.65 Å^2
• 可自由旋转的化学键: 7