1-(4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one

• ChemBase ID: 730737
• Molecular Formular: C18H26N4O
• Molecular Mass: 314.42524
• Monoisotopic Mass: 314.21066147
• SMILES: c12c(nc(nc1NCCC1=CCCCC1)C)CN(C(=O)C)CC2
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCCC1=CCCCC1)C
• InChI: InChI=1S/C18H26N4O/c1-13-20-17-12-22(14(2)23)11-9-16(17)18(21-13)19-10-8-15-6-4-3-5-7-15/h6H,3-5,7-12H2,1-2H3,(H,19,20,21)
• InChIKey: QEAYPWYAJSLDBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
• Synonyms: 7-acetyl-N-[2-(1-cyclohexen-1-yl)ethyl]-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.675106
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.94725
• LogD (pH = 7.4): 2.1600091
• Log P: 2.1635308
• Molar Refractivity: 94.7283 cm^3
• Polarizability: 34.882664 Å^3
• Polar Surface Area: 58.12 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: 3.08
• LOG S: -4.12
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4