N-{3-hydroxy-1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-1-oxopropan-2-yl}acetamide

• ChemBase ID: 686567
• Molecular Formular: C16H23N5O4
• Molecular Mass: 349.38492
• Monoisotopic Mass: 349.17500424
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)C(NC(=O)C)CO)CC2
• Canonical SMILES: OCC(C(=O)N1CCc2c(C1)ncnc2N1CCOCC1)NC(=O)C
• InChI: InChI=1S/C16H23N5O4/c1-11(23)19-14(9-22)16(24)21-3-2-12-13(8-21)17-10-18-15(12)20-4-6-25-7-5-20/h10,14,22H,2-9H2,1H3,(H,19,23)
• InChIKey: HNMREWCWTFOELL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-hydroxy-1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-1-oxopropan-2-yl}acetamide
• IUPAC Traditional name: N-{3-hydroxy-1-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-1-oxopropan-2-yl}acetamide
• Synonyms: N-[1-(hydroxymethyl)-2-(4-morpholin-4-yl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl)-2-oxoethyl]acetamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.724824
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.776873
• LogD (pH = 7.4): -1.7602754
• Log P: -1.7600411
• Molar Refractivity: 90.9813 cm^3
• Polarizability: 34.163322 Å^3
• Polar Surface Area: 107.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.58
• LOG S: -1.71
• Polar Surface Area: 107.89 Å^2
• Rotatable Bonds: 4