7-[4-(benzyloxy)butanoyl]-2-(dimethylamino)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 528529
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)CCCOCc1ccccc1)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)N(C)C)CCCOCc1ccccc1
• InChI: InChI=1S/C20H26N4O3/c1-23(2)20-21-17-13-24(11-10-16(17)19(26)22-20)18(25)9-6-12-27-14-15-7-4-3-5-8-15/h3-5,7-8H,6,9-14H2,1-2H3,(H,21,22,26)
• InChIKey: PEUKTVKHWZRLTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[4-(benzyloxy)butanoyl]-2-(dimethylamino)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 7-[4-(benzyloxy)butanoyl]-2-(dimethylamino)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 7-[4-(benzyloxy)butanoyl]-2-(dimethylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.006381
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7980281
• LogD (pH = 7.4): 0.8328717
• Log P: 0.84296936
• Molar Refractivity: 104.7245 cm^3
• Polarizability: 39.393066 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.86
• LOG S: -3.49
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 7