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

• ChemBase编号: 576149
• 分子式: C15H20N6O2
• 平均质量: 316.3583
• 单一同位素质量: 316.16477391
• SMILES: n1c(onc1CNC(=O)c1cnc(nc1)NCC)C1CCCC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C15H20N6O2/c1-2-16-15-18-7-11(8-19-15)13(22)17-9-12-20-14(23-21-12)10-5-3-4-6-10/h7-8,10H,2-6,9H2,1H3,(H,17,22)(H,16,18,19)
• InChIKey: UKAVMLCONKKPPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.319005
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3265376
• LogD (pH = 7.4): 1.3266248
• Log P: 1.3266263
• 摩尔折射率: 87.3671 cm^3
• 极化性: 31.229998 Å^3
• 极化表面积: 105.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.58
• LOG S: -2.0
• 极化表面积: 105.83 Å^2
• 可自由旋转的化学键: 6