(2-oxo-2-{4-oxo-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethyl)urea

• ChemBase ID: 707664
• Molecular Formular: C16H17N5O3
• Molecular Mass: 327.33788
• Monoisotopic Mass: 327.13313943
• SMILES: c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)CNC(=O)N)CC2
• Canonical SMILES: NC(=O)NCC(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1
• InChI: InChI=1S/C16H17N5O3/c17-16(24)18-8-13(22)21-7-6-11-12(9-21)19-14(20-15(11)23)10-4-2-1-3-5-10/h1-5H,6-9H2,(H3,17,18,24)(H,19,20,23)
• InChIKey: OVAJSCWOGDQFNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-oxo-2-{4-oxo-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethyl)urea
• IUPAC Traditional name: 2-oxo-2-{4-oxo-2-phenyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethylurea
• Synonyms: N-[2-oxo-2-(4-oxo-2-phenyl-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7(3H)-yl)ethyl]urea (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.006043
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.08104
• LogD (pH = 7.4): -1.0903192
• Log P: -1.0809171
• Molar Refractivity: 87.4867 cm^3
• Polarizability: 32.583378 Å^3
• Polar Surface Area: 116.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.18
• LOG S: -3.05
• Polar Surface Area: 121.18 Å^2
• Rotatable Bonds: 3