N-(1-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}-1-oxopentan-2-yl)acetamide

• ChemBase ID: 320334
• Molecular Formular: C15H22N4O3
• Molecular Mass: 306.36018
• Monoisotopic Mass: 306.16919058
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)C(NC(=O)C)CCC)CC2
• Canonical SMILES: CCCC(C(=O)N1CCc2c(C1)nc([nH]c2=O)C)NC(=O)C
• InChI: InChI=1S/C15H22N4O3/c1-4-5-12(18-10(3)20)15(22)19-7-6-11-13(8-19)16-9(2)17-14(11)21/h12H,4-8H2,1-3H3,(H,18,20)(H,16,17,21)
• InChIKey: OIORELAFSFVCMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}-1-oxopentan-2-yl)acetamide
• IUPAC Traditional name: N-(1-{2-methyl-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}-1-oxopentan-2-yl)acetamide
• Synonyms: N-{1-[(2-methyl-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7(3H)-yl)carbonyl]butyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.222046
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0657732
• LogD (pH = 7.4): -1.071439
• Log P: -1.0656906
• Molar Refractivity: 81.7584 cm^3
• Polarizability: 31.071192 Å^3
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.41
• LOG S: -1.78
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 4