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

• ChemBase ID: 660360
• Molecular Formular: C17H15N5O2
• Molecular Mass: 321.3333
• Monoisotopic Mass: 321.12257475
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)c1nc3c(cc1)cccc3)CC2
• Canonical SMILES: O=C(c1ccc2c(n1)cccc2)N1CCc2c(C1)nc([nH]c2=O)N
• InChI: InChI=1S/C17H15N5O2/c18-17-20-14-9-22(8-7-11(14)15(23)21-17)16(24)13-6-5-10-3-1-2-4-12(10)19-13/h1-6H,7-9H2,(H3,18,20,21,23)
• InChIKey: FUFIRFVLFGBRRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.08092
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.61017144
• LogD (pH = 7.4): 0.6168894
• Log P: 0.62503785
• Molar Refractivity: 88.3546 cm^3
• Polarizability: 34.04635 Å^3
• Polar Surface Area: 100.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.46
• LOG S: -1.94
• Polar Surface Area: 104.97 Å^2
• Rotatable Bonds: 1