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

• ChemBase ID: 337334
• Molecular Formular: C20H22N6S
• Molecular Mass: 378.49388
• Monoisotopic Mass: 378.16266573
• SMILES: n1(c2nccs2)c(CN(Cc2ccncc2)CCCn2cncc2)ccc1
• Canonical SMILES: n1ccc(cc1)CN(Cc1cccn1c1nccs1)CCCn1ccnc1
• InChI: InChI=1S/C20H22N6S/c1-3-19(26(12-1)20-23-9-14-27-20)16-25(15-18-4-6-21-7-5-18)11-2-10-24-13-8-22-17-24/h1,3-9,12-14,17H,2,10-11,15-16H2
• InChIKey: IDAPDONEGVDWEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6645663
• LogD (pH = 7.4): 1.5708985
• Log P: 2.6128924
• Molar Refractivity: 118.1739 cm^3
• Polarizability: 41.165718 Å^3
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.05
• LOG S: -1.4
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 9