(butan-2-yl)(pyridin-4-ylmethyl){[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase ID: 644470
• Molecular Formular: C18H22N4S
• Molecular Mass: 326.45908
• Monoisotopic Mass: 326.15651772
• SMILES: n1(c2nccs2)c(CN(Cc2ccncc2)C(CC)C)ccc1
• Canonical SMILES: CCC(N(Cc1cccn1c1nccs1)Cc1ccncc1)C
• InChI: InChI=1S/C18H22N4S/c1-3-15(2)21(13-16-6-8-19-9-7-16)14-17-5-4-11-22(17)18-20-10-12-23-18/h4-12,15H,3,13-14H2,1-2H3
• InChIKey: VMJYRGZDKUWTDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (butan-2-yl)(pyridin-4-ylmethyl){[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC Traditional name: (pyridin-4-ylmethyl)(sec-butyl){[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}amine
• Synonyms: N-(pyridin-4-ylmethyl)-N-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}butan-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8947499
• LogD (pH = 7.4): 2.592775
• Log P: 3.9419112
• Molar Refractivity: 105.0594 cm^3
• Polarizability: 36.681652 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.16
• LOG S: -1.98
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 7