1-[5-(dimethylamino)-2-methylphenyl]-3-[(1-methyl-1H-imidazol-2-yl)methyl]urea

• ChemBase编号: 472188
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(n(ccn1)C)CNC(=O)Nc1cc(N(C)C)ccc1C
• Canonical SMILES: O=C(Nc1cc(ccc1C)N(C)C)NCc1nccn1C
• InChI: InChI=1S/C15H21N5O/c1-11-5-6-12(19(2)3)9-13(11)18-15(21)17-10-14-16-7-8-20(14)4/h5-9H,10H2,1-4H3,(H2,17,18,21)
• InChIKey: UFJBLKMKZNTLDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(dimethylamino)-2-methylphenyl]-3-[(1-methyl-1H-imidazol-2-yl)methyl]urea
• IUPAC传统名: 1-[5-(dimethylamino)-2-methylphenyl]-3-[(1-methylimidazol-2-yl)methyl]urea
• 别名: N-[5-(dimethylamino)-2-methylphenyl]-N'-[(1-methyl-1H-imidazol-2-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.558509
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0091431
• LogD (pH = 7.4): 1.6066514
• Log P: 1.6253976
• 摩尔折射率: 85.7553 cm^3
• 极化性: 31.099545 Å^3
• 极化表面积: 62.19 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: 2
• 质子供体: 2
• Log P: 1.81
• LOG S: -2.84
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 4