{[1-butyl-2-(4-methylpentanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl){[1-(propan-2-yl)pyrrolidin-3-yl]methyl}amine

• ChemBase ID: 577984
• Molecular Formular: C23H44N4O2S
• Molecular Mass: 440.68606
• Monoisotopic Mass: 440.31849767
• SMILES: c1(n(c(cn1)CN(CC1CN(CC1)C(C)C)C)CCCC)S(=O)(=O)CCCC(C)C
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CCCC(C)C)CN(CC1CCN(C1)C(C)C)C
• InChI: InChI=1S/C23H44N4O2S/c1-7-8-12-27-22(15-24-23(27)30(28,29)14-9-10-19(2)3)18-25(6)16-21-11-13-26(17-21)20(4)5/h15,19-21H,7-14,16-18H2,1-6H3
• InChIKey: AOULSADADSVCAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-butyl-2-(4-methylpentanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl){[1-(propan-2-yl)pyrrolidin-3-yl]methyl}amine
• IUPAC Traditional name: {[3-butyl-2-(4-methylpentanesulfonyl)imidazol-4-yl]methyl}[(1-isopropylpyrrolidin-3-yl)methyl]methylamine
• Synonyms: ({1-butyl-2-[(4-methylpentyl)sulfonyl]-1H-imidazol-5-yl}methyl)[(1-isopropyl-3-pyrrolidinyl)methyl]methylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.600934
• LogD (pH = 7.4): 2.4107282
• Log P: 3.8537612
• Molar Refractivity: 127.3571 cm^3
• Polarizability: 50.369846 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.46
• LOG S: -2.13
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 9