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

• ChemBase ID: 673098
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)CCc1ccc(cc1)OC)CC2
• Canonical SMILES: COc1ccc(cc1)CCC(=O)N1CCc2c(C1)nc([nH]c2=O)N
• InChI: InChI=1S/C17H20N4O3/c1-24-12-5-2-11(3-6-12)4-7-15(22)21-9-8-13-14(10-21)19-17(18)20-16(13)23/h2-3,5-6H,4,7-10H2,1H3,(H3,18,19,20,23)
• InChIKey: LYZVLOGVSSGROG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.080937
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.33147553
• LogD (pH = 7.4): 0.34041354
• Log P: 0.34859562
• Molar Refractivity: 89.9209 cm^3
• Polarizability: 33.871593 Å^3
• Polar Surface Area: 97.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.61
• LOG S: -2.97
• Polar Surface Area: 101.31 Å^2
• Rotatable Bonds: 4