{[1-butyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]amine

• ChemBase编号: 774547
• 分子式: C22H34N4O2S
• 平均质量: 418.59596
• 单一同位素质量: 418.24024735
• SMILES: c1(n(c(cn1)CN(CC1N(Cc2c(C1)cccc2)C)C)CCCC)S(=O)(=O)CC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC)CN(CC1Cc2ccccc2CN1C)C
• InChI: InChI=1S/C22H34N4O2S/c1-5-7-12-26-21(14-23-22(26)29(27,28)6-2)17-24(3)16-20-13-18-10-8-9-11-19(18)15-25(20)4/h8-11,14,20H,5-7,12-13,15-17H2,1-4H3
• InChIKey: CRTFSVLRUYJZSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-butyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]amine
• IUPAC传统名: {[3-butyl-2-(ethanesulfonyl)imidazol-4-yl]methyl}(methyl)[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]amine
• 别名: 1-[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 19.793207
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4383221
• LogD (pH = 7.4): 2.928291
• Log P: 3.1400776
• 摩尔折射率: 119.9573 cm^3
• 极化性: 46.99122 Å^3
• 极化表面积: 58.44 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: 6
• 质子供体: 0
• Log P: 4.16
• LOG S: -0.84
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6