N-ethyl-4-(2-methoxyphenyl)-6-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 472997
• 分子式: C19H23N5O4
• 平均质量: 385.41702
• 单一同位素质量: 385.17500424
• SMILES: C1(=C(NC(=O)NC1c1c(OC)cccc1)C)C(=O)N(Cc1nc(on1)C)CC
• Canonical SMILES: CCN(C(=O)C1=C(C)NC(=O)NC1c1ccccc1OC)Cc1noc(n1)C
• InChI: InChI=1S/C19H23N5O4/c1-5-24(10-15-21-12(3)28-23-15)18(25)16-11(2)20-19(26)22-17(16)13-8-6-7-9-14(13)27-4/h6-9,17H,5,10H2,1-4H3,(H2,20,22,26)
• InChIKey: JOMZQJPQGFZSAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-(2-methoxyphenyl)-6-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-ethyl-4-(2-methoxyphenyl)-6-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• 别名: N-ethyl-4-(2-methoxyphenyl)-6-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.508226
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.501038
• LogD (pH = 7.4): 0.50103563
• Log P: 0.50103873
• 摩尔折射率: 103.9237 cm^3
• 极化性: 38.54199 Å^3
• 极化表面积: 109.59 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: 1.28
• LOG S: -3.1
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 6