3-[4-methyl-3-(propan-2-yl)phenyl]-1-[1-(pyrazin-2-yl)propan-2-yl]urea

• ChemBase编号: 402144
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: C(=O)(Nc1cc(c(cc1)C)C(C)C)NC(Cc1nccnc1)C
• Canonical SMILES: CC(Cc1cnccn1)NC(=O)Nc1ccc(c(c1)C(C)C)C
• InChI: InChI=1S/C18H24N4O/c1-12(2)17-10-15(6-5-13(17)3)22-18(23)21-14(4)9-16-11-19-7-8-20-16/h5-8,10-12,14H,9H2,1-4H3,(H2,21,22,23)
• InChIKey: ABJMZIWYRSQMTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-methyl-3-(propan-2-yl)phenyl]-1-[1-(pyrazin-2-yl)propan-2-yl]urea
• IUPAC传统名: 3-(3-isopropyl-4-methylphenyl)-1-[1-(pyrazin-2-yl)propan-2-yl]urea
• 别名: N-(3-isopropyl-4-methylphenyl)-N'-(1-methyl-2-pyrazin-2-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 13.933118
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8837008
• LogD (pH = 7.4): 2.883705
• Log P: 2.8837051
• 摩尔折射率: 92.6212 cm^3
• 极化性: 35.0352 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 2.95
• LOG S: -4.0
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5