2-[2-({[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]carbamoyl}amino)phenyl]-N,N-dimethylacetamide

• ChemBase编号: 707427
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)Nc1c(CC(=O)N(C)C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1CC(=O)N(C)C)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H25N5O3/c1-13-11-14(2)24(19(27)21-13)10-9-20-18(26)22-16-8-6-5-7-15(16)12-17(25)23(3)4/h5-8,11H,9-10,12H2,1-4H3,(H2,20,22,26)
• InChIKey: PMXMZFOAFLOPLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]carbamoyl}amino)phenyl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[2-({[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]carbamoyl}amino)phenyl]-N,N-dimethylacetamide
• 别名: 2-{2-[({[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]amino}carbonyl)amino]phenyl}-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 13.181901
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.24313678
• LogD (pH = 7.4): 0.24313633
• Log P: 0.24313702
• 摩尔折射率: 105.7197 cm^3
• 极化性: 38.798676 Å^3
• 极化表面积: 94.11 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: -0.47
• LOG S: -2.82
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 6