7-(2H-1,3-benzodioxole-5-carbonyl)-2-(pyridin-4-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 540851
• Molecular Formular: C20H16N4O4
• Molecular Mass: 376.36544
• Monoisotopic Mass: 376.11715501
• SMILES: c12c(nc([nH]c1=O)c1ccncc1)CN(C(=O)c1cc3c(OCO3)cc1)CC2
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)N1CCc2c(C1)nc([nH]c2=O)c1ccncc1
• InChI: InChI=1S/C20H16N4O4/c25-19-14-5-8-24(20(26)13-1-2-16-17(9-13)28-11-27-16)10-15(14)22-18(23-19)12-3-6-21-7-4-12/h1-4,6-7,9H,5,8,10-11H2,(H,22,23,25)
• InChIKey: DMGZUZDREAGRQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2H-1,3-benzodioxole-5-carbonyl)-2-(pyridin-4-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 7-(2H-1,3-benzodioxole-5-carbonyl)-2-(pyridin-4-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 7-(1,3-benzodioxol-5-ylcarbonyl)-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.994253
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.61272025
• LogD (pH = 7.4): 0.607929
• Log P: 0.6176472
• Molar Refractivity: 100.287 cm^3
• Polarizability: 37.49004 Å^3
• Polar Surface Area: 93.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.18
• LOG S: -3.41
• Polar Surface Area: 97.41 Å^2
• Rotatable Bonds: 2