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

• ChemBase ID: 668568
• Molecular Formular: C15H24N4O2
• Molecular Mass: 292.37666
• Monoisotopic Mass: 292.18992603
• SMILES: c12c(nc(nc1NCCOC(C)C)C)CN(C(=O)C)CC2
• Canonical SMILES: CC(OCCNc1nc(C)nc2c1CCN(C2)C(=O)C)C
• InChI: InChI=1S/C15H24N4O2/c1-10(2)21-8-6-16-15-13-5-7-19(12(4)20)9-14(13)17-11(3)18-15/h10H,5-9H2,1-4H3,(H,16,17,18)
• InChIKey: IPQBIEMHJFBZQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.724312
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.605454
• LogD (pH = 7.4): 0.8115955
• Log P: 0.81497884
• Molar Refractivity: 83.6662 cm^3
• Polarizability: 31.039944 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.7
• LOG S: -1.93
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5