methyl({[1-(3-methylbutyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl})(pyrazin-2-ylmethyl)amine

• ChemBase编号: 772588
• 分子式: C18H29N5O2S
• 平均质量: 379.52016
• 单一同位素质量: 379.20419619
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN(Cc1nccnc1)C)CCC(C)C
• Canonical SMILES: CC(CCn1c(cnc1S(=O)(=O)C(C)C)CN(Cc1nccnc1)C)C
• InChI: InChI=1S/C18H29N5O2S/c1-14(2)6-9-23-17(11-21-18(23)26(24,25)15(3)4)13-22(5)12-16-10-19-7-8-20-16/h7-8,10-11,14-15H,6,9,12-13H2,1-5H3
• InChIKey: KHQYOVXNIDXYPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[1-(3-methylbutyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl})(pyrazin-2-ylmethyl)amine
• IUPAC传统名: methyl({[3-(3-methylbutyl)-2-(propane-2-sulfonyl)imidazol-4-yl]methyl})(pyrazin-2-ylmethyl)amine
• 别名: 1-[2-(isopropylsulfonyl)-1-(3-methylbutyl)-1H-imidazol-5-yl]-N-methyl-N-(2-pyrazinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5107249
• LogD (pH = 7.4): 1.5235224
• Log P: 1.523688
• 摩尔折射率: 103.0068 cm^3
• 极化性: 40.806297 Å^3
• 极化表面积: 80.98 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: 7
• 质子供体: 0
• Log P: 1.71
• LOG S: -0.69
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 7