2-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]pyrimidin-4-amine

• ChemBase ID: 470265
• Molecular Formular: C17H18N6O
• Molecular Mass: 322.36442
• Monoisotopic Mass: 322.15420923
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(c1nc(ccn1)N)C2
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)c1nccc(n1)N
• InChI: InChI=1S/C17H18N6O/c1-24-12-4-2-11(3-5-12)16-20-13-7-9-23(10-14(13)21-16)17-19-8-6-15(18)22-17/h2-6,8H,7,9-10H2,1H3,(H,20,21)(H2,18,19,22)
• InChIKey: AELNXESMSHUYSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.314443
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.13701269
• LogD (pH = 7.4): 1.7081704
• Log P: 1.887859
• Molar Refractivity: 104.0183 cm^3
• Polarizability: 34.714607 Å^3
• Polar Surface Area: 92.95 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: 2.87
• LOG S: -4.0
• Polar Surface Area: 92.95 Å^2
• Rotatable Bonds: 3