7-{2-[(4-methyl-1H-1,3-benzodiazol-2-yl)methoxy]acetyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 360131
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)COCc1nc3c([nH]1)cccc3C)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]c2=O)COCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C18H19N5O3/c1-11-3-2-4-13-17(11)22-15(21-13)8-26-9-16(24)23-6-5-12-14(7-23)19-10-20-18(12)25/h2-4,10H,5-9H2,1H3,(H,21,22)(H,19,20,25)
• InChIKey: QXEJRJLLRMIASG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.36311
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.2613581
• LogD (pH = 7.4): -0.12802464
• Log P: -0.12176384
• Molar Refractivity: 95.1902 cm^3
• Polarizability: 36.970932 Å^3
• Polar Surface Area: 99.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.3
• LOG S: -2.89
• Polar Surface Area: 103.97 Å^2
• Rotatable Bonds: 4