4-hydroxy-2-(4-methylphenyl)-N-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyrimidine-5-carboxamide

• ChemBase编号: 685793
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1c(noc1CCNC(=O)c1c(nc(nc1)c1ccc(cc1)C)O)C(C)C
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)NCCc1onc(n1)C(C)C
• InChI: InChI=1S/C19H21N5O3/c1-11(2)16-22-15(27-24-16)8-9-20-18(25)14-10-21-17(23-19(14)26)13-6-4-12(3)5-7-13/h4-7,10-11H,8-9H2,1-3H3,(H,20,25)(H,21,23,26)
• InChIKey: OZRROLPMNSWUSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-(4-methylphenyl)-N-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(4-methylphenyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(4-methylphenyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.797206
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.5140715
• LogD (pH = 7.4): 4.513906
• Log P: 4.5140753
• 摩尔折射率: 112.525 cm^3
• 极化性: 37.882088 Å^3
• 极化表面积: 114.03 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: 7
• 质子供体: 2
• Log P: 2.5
• LOG S: -4.01
• 极化表面积: 114.03 Å^2
• 可自由旋转的化学键: 6