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

• ChemBase ID: 599340
• Molecular Formular: C18H24N8
• Molecular Mass: 352.43676
• Monoisotopic Mass: 352.21239281
• SMILES: N1(C(c2c([nH]cn2)CC1)c1cnc(nc1)NCCC)Cc1n(ccn1)C
• Canonical SMILES: CCCNc1ncc(cn1)C1N(CCc2c1nc[nH]2)Cc1nccn1C
• InChI: InChI=1S/C18H24N8/c1-3-5-20-18-21-9-13(10-22-18)17-16-14(23-12-24-16)4-7-26(17)11-15-19-6-8-25(15)2/h6,8-10,12,17H,3-5,7,11H2,1-2H3,(H,23,24)(H,20,21,22)
• InChIKey: NAVHSOAECRMNPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.937068
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.7570005
• LogD (pH = 7.4): 0.49238288
• Log P: 0.55549175
• Molar Refractivity: 102.5565 cm^3
• Polarizability: 37.862297 Å^3
• Polar Surface Area: 87.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.13
• LOG S: -2.18
• Polar Surface Area: 87.55 Å^2
• Rotatable Bonds: 6