N-ethyl-5-{[4-(2-fluoro-5-methylphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyrimidin-2-amine

• ChemBase ID: 776823
• Molecular Formular: C20H23FN6
• Molecular Mass: 366.4352232
• Monoisotopic Mass: 366.19682299
• SMILES: c12C(N(Cc3cnc(nc3)NCC)CCc1[nH]cn2)c1c(ccc(c1)C)F
• Canonical SMILES: CCNc1ncc(cn1)CN1CCc2c(C1c1cc(C)ccc1F)nc[nH]2
• InChI: InChI=1S/C20H23FN6/c1-3-22-20-23-9-14(10-24-20)11-27-7-6-17-18(26-12-25-17)19(27)15-8-13(2)4-5-16(15)21/h4-5,8-10,12,19H,3,6-7,11H2,1-2H3,(H,25,26)(H,22,23,24)
• InChIKey: XUPAOVZOSDNTBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.937336
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6191511
• LogD (pH = 7.4): 2.456127
• Log P: 2.5107203
• Molar Refractivity: 106.1116 cm^3
• Polarizability: 38.860783 Å^3
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.48
• LOG S: -3.14
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 5