2-amino-7-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 632546
• Molecular Formular: C17H18N4O4
• Molecular Mass: 342.34922
• Monoisotopic Mass: 342.13280508
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)CCc1cc3c(OCO3)cc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)N)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H18N4O4/c18-17-19-12-8-21(6-5-11(12)16(23)20-17)15(22)4-2-10-1-3-13-14(7-10)25-9-24-13/h1,3,7H,2,4-6,8-9H2,(H3,18,19,20,23)
• InChIKey: WANOPONEQOCNRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.0809355
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.11281821
• LogD (pH = 7.4): 0.12132484
• Log P: 0.12950036
• Molar Refractivity: 89.2246 cm^3
• Polarizability: 33.864223 Å^3
• Polar Surface Area: 106.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.56
• LOG S: -3.03
• Polar Surface Area: 110.54 Å^2
• Rotatable Bonds: 3