1-(4-tert-butylphenyl)-3-[(5-methylpyrazin-2-yl)methyl]urea

• ChemBase编号: 414923
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: C(=O)(Nc1ccc(C(C)(C)C)cc1)NCc1ncc(nc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)C(C)(C)C)NCc1cnc(cn1)C
• InChI: InChI=1S/C17H22N4O/c1-12-9-19-15(10-18-12)11-20-16(22)21-14-7-5-13(6-8-14)17(2,3)4/h5-10H,11H2,1-4H3,(H2,20,21,22)
• InChIKey: MHJARIKVEMAFKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-tert-butylphenyl)-3-[(5-methylpyrazin-2-yl)methyl]urea
• IUPAC传统名: 1-(4-tert-butylphenyl)-3-[(5-methylpyrazin-2-yl)methyl]urea
• 别名: N-(4-tert-butylphenyl)-N'-[(5-methylpyrazin-2-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.827222
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1480982
• LogD (pH = 7.4): 2.148113
• Log P: 2.1481133
• 摩尔折射率: 87.5284 cm^3
• 极化性: 33.191837 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: 2.54
• LOG S: -3.54
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4