[(1-butyl-2-cyclobutylmethanesulfonyl-1H-imidazol-5-yl)methyl](ethyl)(pyridin-4-ylmethyl)amine

• ChemBase编号: 334626
• 分子式: C21H32N4O2S
• 平均质量: 404.56938
• 单一同位素质量: 404.22459728
• SMILES: c1(S(=O)(=O)CC2CCC2)n(c(cn1)CN(Cc1ccncc1)CC)CCCC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC1CCC1)CN(Cc1ccncc1)CC
• InChI: InChI=1S/C21H32N4O2S/c1-3-5-13-25-20(16-24(4-2)15-18-9-11-22-12-10-18)14-23-21(25)28(26,27)17-19-7-6-8-19/h9-12,14,19H,3-8,13,15-17H2,1-2H3
• InChIKey: YLTMARYCWPRHGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-butyl-2-cyclobutylmethanesulfonyl-1H-imidazol-5-yl)methyl](ethyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: [(3-butyl-2-cyclobutylmethanesulfonylimidazol-4-yl)methyl](ethyl)(pyridin-4-ylmethyl)amine
• 别名: ({1-butyl-2-[(cyclobutylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)ethyl(4-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.623454
• LogD (pH = 7.4): 3.0208905
• Log P: 3.029251
• 摩尔折射率: 113.3445 cm^3
• 极化性: 44.64417 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.5
• LOG S: -1.8
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 8