N,2-diethyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 840467
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1c(noc1CN(C(=O)c1cnc(nc1)CC)CC)c1cc(ccc1)C
• Canonical SMILES: CCN(C(=O)c1cnc(nc1)CC)Cc1onc(n1)c1cccc(c1)C
• InChI: InChI=1S/C19H21N5O2/c1-4-16-20-10-15(11-21-16)19(25)24(5-2)12-17-22-18(23-26-17)14-8-6-7-13(3)9-14/h6-11H,4-5,12H2,1-3H3
• InChIKey: HPMQGHWGPPKDBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3750675
• LogD (pH = 7.4): 3.3750794
• Log P: 3.3750796
• 摩尔折射率: 110.602 cm^3
• 极化性: 37.25682 Å^3
• 极化表面积: 85.01 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: 0
• Log P: 2.25
• LOG S: -3.68
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 6