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

• ChemBase ID: 683991
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1ncccc1)NC1CCOC1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NC1CCOC1)c1ccccn1
• InChI: InChI=1S/C18H21N5O2/c1-12(24)23-8-5-14-16(10-23)21-18(15-4-2-3-7-19-15)22-17(14)20-13-6-9-25-11-13/h2-4,7,13H,5-6,8-11H2,1H3,(H,20,21,22)
• InChIKey: ZPYVSNKYOYANBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(oxolan-3-yl)amino]-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one
• IUPAC Traditional name: 1-[4-(oxolan-3-ylamino)-2-(pyridin-2-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• Synonyms: 7-acetyl-2-(2-pyridinyl)-N-(tetrahydro-3-furanyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.252897
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0101892
• LogD (pH = 7.4): 1.011608
• Log P: 1.0116261
• Molar Refractivity: 105.3232 cm^3
• Polarizability: 36.081093 Å^3
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.5
• LOG S: -2.56
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 3