(1H-1,3-benzodiazol-2-ylmethyl)({[1-(cyclohexylmethyl)-2-methanesulfonyl-1H-imidazol-5-yl]methyl})methylamine

• ChemBase编号: 821304
• 分子式: C21H29N5O2S
• 平均质量: 415.55226
• 单一同位素质量: 415.20419619
• SMILES: c1(n(c(cn1)CN(Cc1nc2c([nH]1)cccc2)C)CC1CCCCC1)S(=O)(=O)C
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCCC1)S(=O)(=O)C)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H29N5O2S/c1-25(15-20-23-18-10-6-7-11-19(18)24-20)14-17-12-22-21(29(2,27)28)26(17)13-16-8-4-3-5-9-16/h6-7,10-12,16H,3-5,8-9,13-15H2,1-2H3,(H,23,24)
• InChIKey: WQSXNUJWRFGHAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.480394
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.511356
• LogD (pH = 7.4): 2.660258
• Log P: 2.6625893
• 摩尔折射率: 114.4017 cm^3
• 极化性: 46.176056 Å^3
• 极化表面积: 83.88 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: 1
• Log P: 3.42
• LOG S: -3.01
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 6