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

• ChemBase ID: 528931
• Molecular Formular: C18H24N6S
• Molecular Mass: 356.48836
• Monoisotopic Mass: 356.1783158
• SMILES: c1(c2c(nc(n1)CC)CCN(c1nccnc1)CC2)N1CCSCC1
• Canonical SMILES: CCc1nc2CCN(CCc2c(n1)N1CCSCC1)c1cnccn1
• InChI: InChI=1S/C18H24N6S/c1-2-16-21-15-4-8-23(17-13-19-5-6-20-17)7-3-14(15)18(22-16)24-9-11-25-12-10-24/h5-6,13H,2-4,7-12H2,1H3
• InChIKey: MRMIDHZILGDWST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.0978434
• LogD (pH = 7.4): 2.7902677
• Log P: 2.8128893
• Molar Refractivity: 104.6035 cm^3
• Polarizability: 38.40541 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.63
• LOG S: -3.19
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 3