[(1-butyl-2-cyclobutylmethanesulfonyl-1H-imidazol-5-yl)methyl][(5-ethylpyridin-2-yl)methyl]methylamine

• ChemBase编号: 644064
• 分子式: C22H34N4O2S
• 平均质量: 418.59596
• 单一同位素质量: 418.24024735
• SMILES: c1(S(=O)(=O)CC2CCC2)n(c(cn1)CN(Cc1ncc(cc1)CC)C)CCCC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC1CCC1)CN(Cc1ccc(cn1)CC)C
• InChI: InChI=1S/C22H34N4O2S/c1-4-6-12-26-21(14-24-22(26)29(27,28)17-19-8-7-9-19)16-25(3)15-20-11-10-18(5-2)13-23-20/h10-11,13-14,19H,4-9,12,15-17H2,1-3H3
• InChIKey: KCUHFHKSGMWGKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6230934
• LogD (pH = 7.4): 3.7106612
• Log P: 3.711905
• 摩尔折射率: 117.7159 cm^3
• 极化性: 46.408905 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: 3.99
• LOG S: -3.12
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 8