1-(4-tert-butylphenyl)-3-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}urea

• ChemBase编号: 649029
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: [nH]1c(nc(cc1=O)C)NCCNC(=O)Nc1ccc(C(C)(C)C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(C)(C)C)NCCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C18H25N5O2/c1-12-11-15(24)23-16(21-12)19-9-10-20-17(25)22-14-7-5-13(6-8-14)18(2,3)4/h5-8,11H,9-10H2,1-4H3,(H2,20,22,25)(H2,19,21,23,24)
• InChIKey: DZJILKYXUALWHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-tert-butylphenyl)-3-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}urea
• IUPAC传统名: 1-(4-tert-butylphenyl)-3-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}urea
• 别名: N-(4-tert-butylphenyl)-N'-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}urea

理论计算性质

JChem

• Acid pKa: 9.10199
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.1380744
• LogD (pH = 7.4): 2.1608207
• Log P: 2.1688373
• 摩尔折射率: 99.9335 cm^3
• 极化性: 36.789677 Å^3
• 极化表面积: 94.62 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: 3
• 质子供体: 4
• Log P: 2.37
• LOG S: -3.73
• 极化表面积: 98.91 Å^2
• 可自由旋转的化学键: 6