1-(4-cyclohexylphenyl)-3-(pyrimidin-4-ylmethyl)urea

• ChemBase编号: 557965
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: C(=O)(Nc1ccc(cc1)C1CCCCC1)NCc1ncncc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C1CCCCC1)NCc1ccncn1
• InChI: InChI=1S/C18H22N4O/c23-18(20-12-17-10-11-19-13-21-17)22-16-8-6-15(7-9-16)14-4-2-1-3-5-14/h6-11,13-14H,1-5,12H2,(H2,20,22,23)
• InChIKey: KWMKVIZHRALDKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyclohexylphenyl)-3-(pyrimidin-4-ylmethyl)urea
• IUPAC传统名: 1-(4-cyclohexylphenyl)-3-(pyrimidin-4-ylmethyl)urea
• 别名: N-(4-cyclohexylphenyl)-N'-(pyrimidin-4-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.83563
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0984876
• LogD (pH = 7.4): 3.0985103
• Log P: 3.0985105
• 摩尔折射率: 91.4407 cm^3
• 极化性: 34.385006 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.85
• LOG S: -3.9
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4