methyl({[1-(2-methylpropyl)-2-(oxolan-2-ylmethanesulfonyl)-1H-imidazol-5-yl]methyl})(pyridin-3-ylmethyl)amine

• ChemBase编号: 790880
• 分子式: C20H30N4O3S
• 平均质量: 406.5422
• 单一同位素质量: 406.20386184
• SMILES: c1(S(=O)(=O)CC2OCCC2)n(c(cn1)CN(Cc1cnccc1)C)CC(C)C
• Canonical SMILES: CC(Cn1c(cnc1S(=O)(=O)CC1CCCO1)CN(Cc1cccnc1)C)C
• InChI: InChI=1S/C20H30N4O3S/c1-16(2)12-24-18(14-23(3)13-17-6-4-8-21-10-17)11-22-20(24)28(25,26)15-19-7-5-9-27-19/h4,6,8,10-11,16,19H,5,7,9,12-15H2,1-3H3
• InChIKey: MWNWZVHIPREISJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[1-(2-methylpropyl)-2-(oxolan-2-ylmethanesulfonyl)-1H-imidazol-5-yl]methyl})(pyridin-3-ylmethyl)amine
• IUPAC传统名: methyl({[3-(2-methylpropyl)-2-(oxolan-2-ylmethanesulfonyl)imidazol-4-yl]methyl})(pyridin-3-ylmethyl)amine
• 别名: ({1-isobutyl-2-[(tetrahydro-2-furanylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)methyl(3-pyridinylmethyl)amine

理论计算性质

JChem

• Acid pKa: 18.208725
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5706143
• LogD (pH = 7.4): 1.7827901
• Log P: 1.7862904
• 摩尔折射率: 109.7646 cm^3
• 极化性: 43.507668 Å^3
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.03
• LOG S: -0.48
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 8