{[1-(cyclohexylmethyl)-2-methanesulfonyl-1H-imidazol-5-yl]methyl}[(1-methyl-1H-imidazol-2-yl)methyl](propan-2-yl)amine

• ChemBase编号: 315524
• 分子式: C20H33N5O2S
• 平均质量: 407.57332
• 单一同位素质量: 407.23549632
• SMILES: c1(n(c(cn1)CN(Cc1n(ccn1)C)C(C)C)CC1CCCCC1)S(=O)(=O)C
• Canonical SMILES: CC(N(Cc1nccn1C)Cc1cnc(n1CC1CCCCC1)S(=O)(=O)C)C
• InChI: InChI=1S/C20H33N5O2S/c1-16(2)24(15-19-21-10-11-23(19)3)14-18-12-22-20(28(4,26)27)25(18)13-17-8-6-5-7-9-17/h10-12,16-17H,5-9,13-15H2,1-4H3
• InChIKey: PZKFNWSSHFAMSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(cyclohexylmethyl)-2-methanesulfonyl-1H-imidazol-5-yl]methyl}[(1-methyl-1H-imidazol-2-yl)methyl](propan-2-yl)amine
• IUPAC传统名: {[3-(cyclohexylmethyl)-2-methanesulfonylimidazol-4-yl]methyl}(isopropyl)[(1-methylimidazol-2-yl)methyl]amine
• 别名: N-{[1-(cyclohexylmethyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-propanamine

理论计算性质

JChem

• Acid pKa: 19.311176
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6866325
• LogD (pH = 7.4): 2.2362416
• Log P: 2.2549202
• 摩尔折射率: 112.5101 cm^3
• 极化性: 44.1289 Å^3
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.68
• LOG S: -1.56
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 6