1-(3-cyano-4-ethoxyphenyl)-3-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]urea

• ChemBase编号: 584516
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)Nc1cc(C#N)c(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1C#N)NC(=O)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C18H21N5O3/c1-4-26-16-6-5-15(10-14(16)11-19)22-17(24)20-7-8-23-13(3)9-12(2)21-18(23)25/h5-6,9-10H,4,7-8H2,1-3H3,(H2,20,22,24)
• InChIKey: APNCFTQKNCJGGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 106.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.813784
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0202119
• LogD (pH = 7.4): 1.0202119
• Log P: 1.020212
• 摩尔折射率: 99.7299 cm^3
• 极化性: 36.428185 Å^3

Provided by Chembridge

• 极化表面积: 109.04 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 1.36
• LOG S: -3.22