4-[1-(3-methylbutyl)-5-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine

• ChemBase ID: 638076
• Molecular Formular: C27H34N6O3
• Molecular Mass: 490.59726
• Monoisotopic Mass: 490.26923898
• SMILES: c1(c2c(n(n1)CCC(C)C)CCN(C2)Cc1ccc(Oc2ncccn2)cc1)C(=O)N1CCOCC1
• Canonical SMILES: CC(CCn1nc(c2c1CCN(C2)Cc1ccc(cc1)Oc1ncccn1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C27H34N6O3/c1-20(2)8-13-33-24-9-12-31(19-23(24)25(30-33)26(34)32-14-16-35-17-15-32)18-21-4-6-22(7-5-21)36-27-28-10-3-11-29-27/h3-7,10-11,20H,8-9,12-19H2,1-2H3
• InChIKey: QBIIKJSHUCLSHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(3-methylbutyl)-5-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• IUPAC Traditional name: 4-[1-(3-methylbutyl)-5-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• Synonyms: 1-(3-methylbutyl)-3-(4-morpholinylcarbonyl)-5-[4-(2-pyrimidinyloxy)benzyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.8267775
• LogD (pH = 7.4): 3.0359004
• Log P: 3.1299872
• Molar Refractivity: 150.2618 cm^3
• Polarizability: 52.662544 Å^3
• Polar Surface Area: 85.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 2.69
• LOG S: -3.74
• Polar Surface Area: 85.61 Å^2
• Rotatable Bonds: 7