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

• ChemBase编号: 574383
• 分子式: C19H36N4O2S
• 平均质量: 384.57974
• 单一同位素质量: 384.25589741
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN(CC1N(CCC1)C)C)CCC(C)C
• Canonical SMILES: CC(CCn1c(cnc1S(=O)(=O)C(C)C)CN(CC1CCCN1C)C)C
• InChI: InChI=1S/C19H36N4O2S/c1-15(2)9-11-23-18(12-20-19(23)26(24,25)16(3)4)14-21(5)13-17-8-7-10-22(17)6/h12,15-17H,7-11,13-14H2,1-6H3
• InChIKey: IGFHDAVOWLCMLD-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})[(1-methylpyrrolidin-2-yl)methyl]amine
• IUPAC传统名: methyl({[3-(3-methylbutyl)-2-(propane-2-sulfonyl)imidazol-4-yl]methyl})[(1-methylpyrrolidin-2-yl)methyl]amine
• 别名: 1-[2-(isopropylsulfonyl)-1-(3-methylbutyl)-1H-imidazol-5-yl]-N-methyl-N-[(1-methyl-2-pyrrolidinyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.24545228
• LogD (pH = 7.4): 2.000351
• Log P: 2.637297
• 摩尔折射率: 108.4605 cm^3
• 极化性: 43.00335 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: 3.35
• LOG S: 0.23
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7