5-{[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-2-(thiophen-2-yl)pyrimidine

• ChemBase ID: 477638
• Molecular Formular: C20H18N6S
• Molecular Mass: 374.46212
• Monoisotopic Mass: 374.13136561
• SMILES: n1c([nH]c2c1CN(Cc1cnc(c3sccc3)nc1)CC2)c1cnccc1
• Canonical SMILES: c1ccc(cn1)c1nc2c([nH]1)CCN(C2)Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C20H18N6S/c1-3-15(11-21-6-1)19-24-16-5-7-26(13-17(16)25-19)12-14-9-22-20(23-10-14)18-4-2-8-27-18/h1-4,6,8-11H,5,7,12-13H2,(H,24,25)
• InChIKey: GXCHEQWZELLGRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-2-(thiophen-2-yl)pyrimidine
• IUPAC Traditional name: 5-{[2-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-2-(thiophen-2-yl)pyrimidine
• Synonyms: 2-pyridin-3-yl-5-{[2-(2-thienyl)pyrimidin-5-yl]methyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.965898
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.47012088
• LogD (pH = 7.4): 2.0187302
• Log P: 2.2225454
• Molar Refractivity: 126.8534 cm^3
• Polarizability: 41.34695 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.79
• LOG S: -2.45
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 4