2-(dimethylamino)-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-2-(4-methylphenyl)acetamide

• ChemBase编号: 417749
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: [nH]1c(nc(cc1=O)C)CCNC(=O)C(c1ccc(cc1)C)N(C)C
• Canonical SMILES: Cc1ccc(cc1)C(C(=O)NCCc1nc(C)cc(=O)[nH]1)N(C)C
• InChI: InChI=1S/C18H24N4O2/c1-12-5-7-14(8-6-12)17(22(3)4)18(24)19-10-9-15-20-13(2)11-16(23)21-15/h5-8,11,17H,9-10H2,1-4H3,(H,19,24)(H,20,21,23)
• InChIKey: SMSYCQXOUOIJGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-2-(4-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-2-(4-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-[2-(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)ethyl]-2-(4-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.252898
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7095584
• LogD (pH = 7.4): 0.86971366
• Log P: 1.0517913
• 摩尔折射率: 95.4998 cm^3
• 极化性: 36.045677 Å^3
• 极化表面积: 73.8 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: 4
• 质子供体: 2
• Log P: 1.37
• LOG S: -2.77
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6