6-(oxolan-3-yl)-2-(4-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 360275
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: n1c([nH]c(=O)cc1C1COCC1)c1ccc(CN2Cc3c([nH]nc3)CC2)cc1
• Canonical SMILES: O=c1[nH]c(nc(c1)C1CCOC1)c1ccc(cc1)CN1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C21H23N5O2/c27-20-9-19(16-6-8-28-13-16)23-21(24-20)15-3-1-14(2-4-15)11-26-7-5-18-17(12-26)10-22-25-18/h1-4,9-10,16H,5-8,11-13H2,(H,22,25)(H,23,24,27)
• InChIKey: OOVPJGIICHYMPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(oxolan-3-yl)-2-(4-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-(oxolan-3-yl)-2-(4-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}phenyl)-3H-pyrimidin-4-one
• Synonyms: 6-(tetrahydrofuran-3-yl)-2-[4-(1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-ylmethyl)phenyl]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.096929
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4501356
• LogD (pH = 7.4): 0.2905046
• Log P: 0.62993336
• Molar Refractivity: 109.8246 cm^3
• Polarizability: 40.458855 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.51
• LOG S: -2.38
• Polar Surface Area: 86.9 Å^2
• Rotatable Bonds: 4