4,6-dimethyl-2-oxo-N-(2-phenoxyethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 766255
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)NCCOc1ccccc1
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)NCCOc1ccccc1
• InChI: InChI=1S/C15H19N3O3/c1-10-13(11(2)18-15(20)17-10)14(19)16-8-9-21-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3,(H,16,19)(H2,17,18,20)
• InChIKey: JKWXGWGNMMJUEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-oxo-N-(2-phenoxyethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: 4,6-dimethyl-2-oxo-N-(2-phenoxyethyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
• 别名: 4,6-dimethyl-2-oxo-N-(2-phenoxyethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.7002325
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.19738437
• LogD (pH = 7.4): 0.19738297
• Log P: 0.19738491
• 摩尔折射率: 79.3233 cm^3
• 极化性: 30.182491 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.59
• LOG S: -2.67
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5