4-[2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]thiomorpholine

• ChemBase ID: 719483
• Molecular Formular: C16H20N4OS
• Molecular Mass: 316.4212
• Monoisotopic Mass: 316.13578228
• SMILES: n1c(c2c(nc1c1occc1)CCNCC2)N1CCSCC1
• Canonical SMILES: S1CCN(CC1)c1nc(nc2c1CCNCC2)c1ccco1
• InChI: InChI=1S/C16H20N4OS/c1-2-14(21-9-1)15-18-13-4-6-17-5-3-12(13)16(19-15)20-7-10-22-11-8-20/h1-2,9,17H,3-8,10-11H2
• InChIKey: LDMVJAOYWGODAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]thiomorpholine
• IUPAC Traditional name: 4-[2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]thiomorpholine
• Synonyms: 2-(2-furyl)-4-thiomorpholin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7773059
• LogD (pH = 7.4): 0.4234863
• Log P: 2.4997942
• Molar Refractivity: 101.3613 cm^3
• Polarizability: 34.533546 Å^3
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.49
• LOG S: -0.92
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 2