N-[(3-chloro-2,6-difluorophenyl)methyl]-4-ethyl-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 537239
• 分子式: C15H16ClF2N3O2
• 平均质量: 343.7562464
• 单一同位素质量: 343.08991089
• SMILES: C1(=C(NC(=O)NC1CC)C)C(=O)NCc1c(c(ccc1F)Cl)F
• Canonical SMILES: CCC1NC(=O)NC(=C1C(=O)NCc1c(F)ccc(c1F)Cl)C
• InChI: InChI=1S/C15H16ClF2N3O2/c1-3-11-12(7(2)20-15(23)21-11)14(22)19-6-8-10(17)5-4-9(16)13(8)18/h4-5,11H,3,6H2,1-2H3,(H,19,22)(H2,20,21,23)
• InChIKey: WEMBVEBDAKDLAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.494368
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.6897784
• LogD (pH = 7.4): 1.6897484
• Log P: 1.6897794
• 摩尔折射率: 83.1453 cm^3
• 极化性: 30.920483 Å^3
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 2.9
• LOG S: -4.18
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 4