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

• ChemBase编号: 725117
• 分子式: C20H20N8O
• 平均质量: 388.4258
• 单一同位素质量: 388.1760073
• SMILES: n1c(onc1c1ccncc1)C1N(c2nc(c3c(nn(c3)C)C)ccn2)CCC1
• Canonical SMILES: Cn1cc(c(n1)C)c1ccnc(n1)N1CCCC1c1onc(n1)c1ccncc1
• InChI: InChI=1S/C20H20N8O/c1-13-15(12-27(2)25-13)16-7-10-22-20(23-16)28-11-3-4-17(28)19-24-18(26-29-19)14-5-8-21-9-6-14/h5-10,12,17H,3-4,11H2,1-2H3
• InChIKey: PEIRIVHSKVTKKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-2-{2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}pyrimidine
• IUPAC传统名: 4-(1,3-dimethylpyrazol-4-yl)-2-{2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}pyrimidine
• 别名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[2-(3-pyridin-4-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): 2.7986414
• LogD (pH = 7.4): 2.800554
• Log P: 2.8005786
• 摩尔折射率: 130.4522 cm^3
• 极化性: 41.6881 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: 1.41
• LOG S: -3.24
• 极化表面积: 98.65 Å^2
• 可自由旋转的化学键: 4