{[1-(cyclohexylmethyl)-2-methanesulfonyl-1H-imidazol-5-yl]methyl}(isoquinolin-5-ylmethyl)methylamine

• ChemBase编号: 439618
• 分子式: C23H30N4O2S
• 平均质量: 426.5749
• 单一同位素质量: 426.20894722
• SMILES: c1(n(c(cn1)CN(Cc1c2c(cncc2)ccc1)C)CC1CCCCC1)S(=O)(=O)C
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCCC1)S(=O)(=O)C)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C23H30N4O2S/c1-26(16-20-10-6-9-19-13-24-12-11-22(19)20)17-21-14-25-23(30(2,28)29)27(21)15-18-7-4-3-5-8-18/h6,9-14,18H,3-5,7-8,15-17H2,1-2H3
• InChIKey: URFNUBDREHGTAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(cyclohexylmethyl)-2-methanesulfonyl-1H-imidazol-5-yl]methyl}(isoquinolin-5-ylmethyl)methylamine
• IUPAC传统名: {[3-(cyclohexylmethyl)-2-methanesulfonylimidazol-4-yl]methyl}(isoquinolin-5-ylmethyl)methylamine
• 别名: 1-[1-(cyclohexylmethyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]-N-(5-isoquinolinylmethyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 19.311178
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2007246
• LogD (pH = 7.4): 3.0457673
• Log P: 3.074969
• 摩尔折射率: 120.4575 cm^3
• 极化性: 48.47561 Å^3
• 极化表面积: 68.09 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: 6
• 质子供体: 0
• Log P: 3.67
• LOG S: -1.85
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 6