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

• ChemBase ID: 665335
• Molecular Formular: C21H24FN5O
• Molecular Mass: 381.4465632
• Monoisotopic Mass: 381.19648863
• SMILES: c12C(N(Cc3nc(ncc3)C(C)C)CCc1[nH]cn2)c1c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C1N(CCc2c1nc[nH]2)Cc1ccnc(n1)C(C)C)F
• InChI: InChI=1S/C21H24FN5O/c1-13(2)21-23-8-6-15(26-21)11-27-9-7-17-19(25-12-24-17)20(27)16-10-14(22)4-5-18(16)28-3/h4-6,8,10,12-13,20H,7,9,11H2,1-3H3,(H,24,25)
• InChIKey: ZZICGUNOPZCUOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(5-fluoro-2-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-2-(propan-2-yl)pyrimidine
• IUPAC Traditional name: 4-{[4-(5-fluoro-2-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-2-isopropylpyrimidine
• Synonyms: 4-(5-fluoro-2-methoxyphenyl)-5-[(2-isopropylpyrimidin-4-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.937775
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2624671
• LogD (pH = 7.4): 3.0440614
• Log P: 3.0883174
• Molar Refractivity: 105.9488 cm^3
• Polarizability: 40.24336 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.09
• LOG S: -2.91
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 5