2-(ethylamino)-N-{1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl}pyrimidine-5-carboxamide

• ChemBase编号: 627157
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: n1c(onc1c1ccc(cc1)OC)C(NC(=O)c1cnc(nc1)NCC)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NC(c1onc(n1)c1ccc(cc1)OC)C
• InChI: InChI=1S/C18H20N6O3/c1-4-19-18-20-9-13(10-21-18)16(25)22-11(2)17-23-15(24-27-17)12-5-7-14(26-3)8-6-12/h5-11H,4H2,1-3H3,(H,22,25)(H,19,20,21)
• InChIKey: FGRPYGFFQWJCAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.376175
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.9426136
• LogD (pH = 7.4): 1.9427005
• Log P: 1.942702
• 摩尔折射率: 112.5097 cm^3
• 极化性: 37.41951 Å^3
• 极化表面积: 115.06 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: 7
• 质子供体: 2
• Log P: 2.11
• LOG S: -3.69
• 极化表面积: 115.06 Å^2
• 可自由旋转的化学键: 7