4-(4-methoxy-3-methylphenyl)-6-methyl-N-(oxan-4-yl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 561396
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: C1(=C(NC(=O)NC1c1cc(c(cc1)OC)C)C)C(=O)NC1CCOCC1
• Canonical SMILES: COc1ccc(cc1C)C1NC(=O)NC(=C1C(=O)NC1CCOCC1)C
• InChI: InChI=1S/C19H25N3O4/c1-11-10-13(4-5-15(11)25-3)17-16(12(2)20-19(24)22-17)18(23)21-14-6-8-26-9-7-14/h4-5,10,14,17H,6-9H2,1-3H3,(H,21,23)(H2,20,22,24)
• InChIKey: LROMQOMPMSPOIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxy-3-methylphenyl)-6-methyl-N-(oxan-4-yl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: 4-(4-methoxy-3-methylphenyl)-6-methyl-N-(oxan-4-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• 别名: 4-(4-methoxy-3-methylphenyl)-6-methyl-2-oxo-N-(tetrahydro-2H-pyran-4-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.681939
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.23793568
• LogD (pH = 7.4): 0.23793466
• Log P: 0.23793669
• 摩尔折射率: 98.615 cm^3
• 极化性: 37.44147 Å^3
• 极化表面积: 88.69 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: 4
• 质子供体: 3
• Log P: 1.59
• LOG S: -3.18
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 4