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

• ChemBase ID: 857188
• Molecular Formular: C15H21N5O
• Molecular Mass: 287.36014
• Monoisotopic Mass: 287.17461032
• SMILES: c12C(N(Cc3cnc(nc3)OC)CCc1[nH]cn2)C(C)C
• Canonical SMILES: COc1ncc(cn1)CN1CCc2c(C1C(C)C)nc[nH]2
• InChI: InChI=1S/C15H21N5O/c1-10(2)14-13-12(18-9-19-13)4-5-20(14)8-11-6-16-15(21-3)17-7-11/h6-7,9-10,14H,4-5,8H2,1-3H3,(H,18,19)
• InChIKey: BSBNENIDWNBKSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-{[4-(propan-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyrimidine
• IUPAC Traditional name: 5-({4-isopropyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-2-methoxypyrimidine
• Synonyms: 4-isopropyl-5-[(2-methoxypyrimidin-5-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.99714
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.124201655
• LogD (pH = 7.4): 1.235529
• Log P: 1.3871696
• Molar Refractivity: 81.5064 cm^3
• Polarizability: 31.08032 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.49
• LOG S: -1.71
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 4