{2,4,6-trimethyl-3-[({[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}amino)methyl]phenyl}methanol

• ChemBase编号: 443614
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: n1(c(cnc1)CNCc1c(c(c(cc1C)C)CO)C)CC(C)C
• Canonical SMILES: OCc1c(C)cc(c(c1C)CNCc1cncn1CC(C)C)C
• InChI: InChI=1S/C19H29N3O/c1-13(2)10-22-12-21-8-17(22)7-20-9-18-14(3)6-15(4)19(11-23)16(18)5/h6,8,12-13,20,23H,7,9-11H2,1-5H3
• InChIKey: KTMBNSPMORLQTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2,4,6-trimethyl-3-[({[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}amino)methyl]phenyl}methanol
• IUPAC传统名: {2,4,6-trimethyl-3-[({[3-(2-methylpropyl)imidazol-4-yl]methyl}amino)methyl]phenyl}methanol
• 别名: [3-({[(1-isobutyl-1H-imidazol-5-yl)methyl]amino}methyl)-2,4,6-trimethylphenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.066608
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.63849145
• LogD (pH = 7.4): 2.3410385
• Log P: 3.2984924
• 摩尔折射率: 97.3313 cm^3
• 极化性: 36.987137 Å^3
• 极化表面积: 50.08 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: 2.28
• LOG S: -2.44
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 7