5-[6-(methoxymethyl)pyrimidin-4-yl]-N-methyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase ID: 570096
• Molecular Formular: C15H18N4O2S
• Molecular Mass: 318.39402
• Monoisotopic Mass: 318.11504684
• SMILES: c12c(sc(c1)C(=O)NC)CCN(c1cc(ncn1)COC)C2
• Canonical SMILES: COCc1ncnc(c1)N1CCc2c(C1)cc(s2)C(=O)NC
• InChI: InChI=1S/C15H18N4O2S/c1-16-15(20)13-5-10-7-19(4-3-12(10)22-13)14-6-11(8-21-2)17-9-18-14/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,20)
• InChIKey: XJEKGXMXXNEAAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[6-(methoxymethyl)pyrimidin-4-yl]-N-methyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC Traditional name: 5-[6-(methoxymethyl)pyrimidin-4-yl]-N-methyl-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• Synonyms: 5-[6-(methoxymethyl)pyrimidin-4-yl]-N-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.221175
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5819554
• LogD (pH = 7.4): 1.593337
• Log P: 1.5934843
• Molar Refractivity: 87.191 cm^3
• Polarizability: 31.756094 Å^3
• Polar Surface Area: 67.35 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: 0.21
• LOG S: -2.18
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4