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

• ChemBase编号: 650193
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)C1=C(C)NC(=O)NC1C
• InChI: InChI=1S/C16H21N3O3/c1-10-14(11(2)19-16(21)18-10)15(20)17-9-8-12-4-6-13(22-3)7-5-12/h4-7,10H,8-9H2,1-3H3,(H,17,20)(H2,18,19,21)
• InChIKey: OLNGIFWHJOXUJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.73306
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.4087978
• LogD (pH = 7.4): 0.40879655
• Log P: 0.40879837
• 摩尔折射率: 84.6019 cm^3
• 极化性: 32.016033 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: 1.65
• LOG S: -2.82
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5