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

• ChemBase ID: 784909
• Molecular Formular: C19H17F2N3OS
• Molecular Mass: 373.4195864
• Monoisotopic Mass: 373.10603962
• SMILES: n1c([nH]c(=O)cc1C(F)F)c1cc(CN2Cc3c(scc3)CC2)ccc1
• Canonical SMILES: FC(c1cc(=O)[nH]c(n1)c1cccc(c1)CN1CCc2c(C1)ccs2)F
• InChI: InChI=1S/C19H17F2N3OS/c20-18(21)15-9-17(25)23-19(22-15)13-3-1-2-12(8-13)10-24-6-4-16-14(11-24)5-7-26-16/h1-3,5,7-9,18H,4,6,10-11H2,(H,22,23,25)
• InChIKey: HZDHYBBCSRYJKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.611499
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.96043444
• LogD (pH = 7.4): 2.6735234
• Log P: 2.9505064
• Molar Refractivity: 99.1163 cm^3
• Polarizability: 36.26693 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.54
• LOG S: -4.09
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3