N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 515287
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: n1c(onc1CCNC(=O)c1cnc(nc1)Nc1ccccc1)C1CCCC1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C20H22N6O2/c27-18(15-12-22-20(23-13-15)24-16-8-2-1-3-9-16)21-11-10-17-25-19(28-26-17)14-6-4-5-7-14/h1-3,8-9,12-14H,4-7,10-11H2,(H,21,27)(H,22,23,24)
• InChIKey: LBFWIRFZLFKIKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.756649
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.910429
• LogD (pH = 7.4): 2.9104326
• Log P: 2.9104345
• 摩尔折射率: 105.6103 cm^3
• 极化性: 38.92527 Å^3
• 极化表面积: 105.83 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: 6
• 质子供体: 2
• Log P: 1.92
• LOG S: -3.6
• 极化表面积: 105.83 Å^2
• 可自由旋转的化学键: 7