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

• ChemBase ID: 609470
• Molecular Formular: C22H19N3O2S
• Molecular Mass: 389.47016
• Monoisotopic Mass: 389.11979786
• SMILES: n1c(cc(=O)[nH]c1c1ccc(CN2Cc3c(scc3)CC2)cc1)c1cocc1
• Canonical SMILES: O=c1[nH]c(nc(c1)c1ccoc1)c1ccc(cc1)CN1CCc2c(C1)ccs2
• InChI: InChI=1S/C22H19N3O2S/c26-21-11-19(18-6-9-27-14-18)23-22(24-21)16-3-1-15(2-4-16)12-25-8-5-20-17(13-25)7-10-28-20/h1-4,6-7,9-11,14H,5,8,12-13H2,(H,23,24,26)
• InChIKey: INYWECSBEOLVIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(furan-3-yl)-2-(4-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-(furan-3-yl)-2-(4-{4H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}phenyl)-3H-pyrimidin-4-one
• Synonyms: 2-[4-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylmethyl)phenyl]-6-(3-furyl)pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.080799
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9297518
• LogD (pH = 7.4): 2.6862469
• Log P: 3.1229336
• Molar Refractivity: 111.6819 cm^3
• Polarizability: 41.491688 Å^3
• Polar Surface Area: 57.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.62
• LOG S: -5.13
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 4