3-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-1-[4-methyl-3-(propan-2-yl)phenyl]urea

• ChemBase编号: 404135
• 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)Nc1cc(c(cc1)C)C(C)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)C(C)C)C)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H26N4O2/c1-12(2)17-11-16(7-6-13(17)3)22-18(24)20-8-9-23-15(5)10-14(4)21-19(23)25/h6-7,10-12H,8-9H2,1-5H3,(H2,20,22,24)
• InChIKey: PJXMUELMHHIBKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-1-[4-methyl-3-(propan-2-yl)phenyl]urea
• IUPAC传统名: 3-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1-(3-isopropyl-4-methylphenyl)urea
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-N'-(3-isopropyl-4-methylphenyl)urea

理论计算性质

JChem

• Acid pKa: 13.952826
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7234094
• LogD (pH = 7.4): 2.7234097
• Log P: 2.7234097
• 摩尔折射率: 102.0285 cm^3
• 极化性: 37.410995 Å^3
• 极化表面积: 73.8 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: 2
• Log P: 2.58
• LOG S: -3.9
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5