4-(7-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl)morpholine

• ChemBase ID: 557479
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)c1oc(cc1)CSC)CC2
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C18H22N4O3S/c1-26-11-13-2-3-16(25-13)18(23)22-5-4-14-15(10-22)19-12-20-17(14)21-6-8-24-9-7-21/h2-3,12H,4-11H2,1H3
• InChIKey: GEJZIOMEDRBYQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(7-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl)morpholine
• IUPAC Traditional name: 4-(7-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl)morpholine
• Synonyms: 7-{5-[(methylthio)methyl]-2-furoyl}-4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.356112
• LogD (pH = 7.4): 1.3727156
• Log P: 1.3729315
• Molar Refractivity: 102.7286 cm^3
• Polarizability: 37.89141 Å^3
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.07
• LOG S: -2.85
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 4