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

• ChemBase ID: 727786
• Molecular Formular: C17H18N6
• Molecular Mass: 306.36502
• Monoisotopic Mass: 306.15929461
• SMILES: N1(C(c2c([nH]cn2)CC1)c1ncccc1)Cc1c(nccc1)N
• Canonical SMILES: Nc1ncccc1CN1CCc2c(C1c1ccccn1)nc[nH]2
• InChI: InChI=1S/C17H18N6/c18-17-12(4-3-8-20-17)10-23-9-6-13-15(22-11-21-13)16(23)14-5-1-2-7-19-14/h1-5,7-8,11,16H,6,9-10H2,(H2,18,20)(H,21,22)
• InChIKey: NASLQHHMFJDVMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.9194765
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.08625553
• LogD (pH = 7.4): 0.93820715
• Log P: 0.9857722
• Molar Refractivity: 89.6294 cm^3
• Polarizability: 33.748383 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.67
• LOG S: 0.14
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 3