3-[(5-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-3H,4H-pyrido[3,2-d]pyrimidin-4-one

• ChemBase ID: 500235
• Molecular Formular: C16H13N5O2
• Molecular Mass: 307.30672
• Monoisotopic Mass: 307.10692468
• SMILES: n1(c(=O)c2c(nc1)cccn2)Cc1nc2c([nH]1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)Cn1cnc2c(c1=O)nccc2
• InChI: InChI=1S/C16H13N5O2/c1-23-10-4-5-11-13(7-10)20-14(19-11)8-21-9-18-12-3-2-6-17-15(12)16(21)22/h2-7,9H,8H2,1H3,(H,19,20)
• InChIKey: LQSLLJPBLHBSEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-3H,4H-pyrido[3,2-d]pyrimidin-4-one
• IUPAC Traditional name: 3-[(5-methoxy-1H-1,3-benzodiazol-2-yl)methyl]pyrido[3,2-d]pyrimidin-4-one
• Synonyms: 3-[(5-methoxy-1H-benzimidazol-2-yl)methyl]pyrido[3,2-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Log P: 1.0428222
• Molar Refractivity: 84.5805 cm^3
• Polarizability: 32.356712 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.791627
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.14513709
• LogD (pH = 7.4): 0.994448

供应商提供(Chembridge)

• Log P: 0.93
• LOG S: -2.24
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1