1-(3-oxo-3-{4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}propyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 700039
• Molecular Formular: C17H17N5O3
• Molecular Mass: 339.34858
• Monoisotopic Mass: 339.13313943
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)N1Cc2c(c(=O)[nH]cn2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]c2=O)CCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C17H17N5O3/c23-15(21-7-5-11-13(9-21)18-10-19-16(11)24)6-8-22-14-4-2-1-3-12(14)20-17(22)25/h1-4,10H,5-9H2,(H,20,25)(H,18,19,24)
• InChIKey: GLRXXCKROXLWDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-oxo-3-{4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}propyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-(3-oxo-3-{4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}propyl)-3H-1,3-benzodiazol-2-one
• Synonyms: 7-[3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.364959
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.41627032
• LogD (pH = 7.4): -0.4203571
• Log P: -0.41621092
• Molar Refractivity: 92.0965 cm^3
• Polarizability: 33.687496 Å^3
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.03
• LOG S: -3.01
• Polar Surface Area: 103.85 Å^2
• Rotatable Bonds: 3