N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2-(dimethylamino)-2-(3-methylphenyl)acetamide

• ChemBase编号: 670006
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: Cc1cccc(c1)C(C(=O)NCCn1c(C)cc(nc1=O)C)N(C)C
• InChI: InChI=1S/C19H26N4O2/c1-13-7-6-8-16(11-13)17(22(4)5)18(24)20-9-10-23-15(3)12-14(2)21-19(23)25/h6-8,11-12,17H,9-10H2,1-5H3,(H,20,24)
• InChIKey: CZNQHQZDLNNLAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2-(dimethylamino)-2-(3-methylphenyl)acetamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-2-(dimethylamino)-2-(3-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-2-(3-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.4922285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.45797732
• LogD (pH = 7.4): 1.1170372
• Log P: 1.3986295
• 摩尔折射率: 100.4928 cm^3
• 极化性: 37.886787 Å^3
• 极化表面积: 65.01 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: 1
• Log P: 2.02
• LOG S: -3.42
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6