3-(5-tert-butyl-2-methoxyphenyl)-1-[(5-methylpyrazin-2-yl)methyl]urea

• ChemBase编号: 556607
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: C(=O)(Nc1cc(C(C)(C)C)ccc1OC)NCc1ncc(nc1)C
• Canonical SMILES: COc1ccc(cc1NC(=O)NCc1cnc(cn1)C)C(C)(C)C
• InChI: InChI=1S/C18H24N4O2/c1-12-9-20-14(10-19-12)11-21-17(23)22-15-8-13(18(2,3)4)6-7-16(15)24-5/h6-10H,11H2,1-5H3,(H2,21,22,23)
• InChIKey: BFNPXWNAQDOAOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.956763
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9904268
• LogD (pH = 7.4): 1.9904304
• Log P: 1.990442
• 摩尔折射率: 93.9916 cm^3
• 极化性: 35.71361 Å^3
• 极化表面积: 76.14 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: 4
• 质子供体: 2
• Log P: 2.43
• LOG S: -3.67
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 5