1-(2-{[cyclohexyl(methyl)amino]methyl}phenyl)-3-(1H-imidazol-2-ylmethyl)-3-methylurea

• ChemBase编号: 553057
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: C(=O)(Nc1c(CN(C2CCCCC2)C)cccc1)N(Cc1ncc[nH]1)C
• Canonical SMILES: CN(C1CCCCC1)Cc1ccccc1NC(=O)N(Cc1[nH]ccn1)C
• InChI: InChI=1S/C20H29N5O/c1-24(17-9-4-3-5-10-17)14-16-8-6-7-11-18(16)23-20(26)25(2)15-19-21-12-13-22-19/h6-8,11-13,17H,3-5,9-10,14-15H2,1-2H3,(H,21,22)(H,23,26)
• InChIKey: YCXKHTICTRRTMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.440005
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1987456
• LogD (pH = 7.4): 0.8561767
• Log P: 2.7445996
• 摩尔折射率: 105.8424 cm^3
• 极化性: 40.118114 Å^3
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.8
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 6