1-(2-{[cyclohexyl(methyl)amino]methyl}phenyl)-3-[2-(1H-imidazol-1-yl)propyl]urea

• ChemBase编号: 563140
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n1(cncc1)C(CNC(=O)Nc1c(CN(C2CCCCC2)C)cccc1)C
• Canonical SMILES: O=C(Nc1ccccc1CN(C1CCCCC1)C)NCC(n1cncc1)C
• InChI: InChI=1S/C21H31N5O/c1-17(26-13-12-22-16-26)14-23-21(27)24-20-11-7-6-8-18(20)15-25(2)19-9-4-3-5-10-19/h6-8,11-13,16-17,19H,3-5,9-10,14-15H2,1-2H3,(H2,23,24,27)
• InChIKey: KBFRJHINTROYSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[cyclohexyl(methyl)amino]methyl}phenyl)-3-[2-(1H-imidazol-1-yl)propyl]urea
• IUPAC传统名: 1-(2-{[cyclohexyl(methyl)amino]methyl}phenyl)-3-[2-(imidazol-1-yl)propyl]urea
• 别名: N-(2-{[cyclohexyl(methyl)amino]methyl}phenyl)-N'-[2-(1H-imidazol-1-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 13.1035795
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6770096
• LogD (pH = 7.4): 1.2370315
• Log P: 3.165256
• 摩尔折射率: 110.4106 cm^3
• 极化性: 41.961937 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.16
• LOG S: -4.59
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 7