2-amino-7-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 421285
• Molecular Formular: C18H18N4O4
• Molecular Mass: 354.35992
• Monoisotopic Mass: 354.13280508
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]c(n3)N)CC2)oc2c(c1C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N1CCc2c(C1)nc([nH]c2=O)N
• InChI: InChI=1S/C18H18N4O4/c1-9-11-4-3-10(25-2)7-14(11)26-15(9)17(24)22-6-5-12-13(8-22)20-18(19)21-16(12)23/h3-4,7H,5-6,8H2,1-2H3,(H3,19,20,21,23)
• InChIKey: DXNAUHOKYKAEBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.080908
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5039353
• LogD (pH = 7.4): 0.50829476
• Log P: 0.5164075
• Molar Refractivity: 95.0283 cm^3
• Polarizability: 36.124237 Å^3
• Polar Surface Area: 110.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.57
• LOG S: -2.27
• Polar Surface Area: 114.45 Å^2
• Rotatable Bonds: 2