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

• ChemBase ID: 387448
• Molecular Formular: C17H14ClN5O2
• Molecular Mass: 355.77836
• Monoisotopic Mass: 355.08360239
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)c1nc3c(Cl)cccc3cc1)CC2
• Canonical SMILES: O=C(c1ccc2c(n1)c(Cl)ccc2)N1CCc2c(C1)nc([nH]c2=O)N
• InChI: InChI=1S/C17H14ClN5O2/c18-11-3-1-2-9-4-5-12(20-14(9)11)16(25)23-7-6-10-13(8-23)21-17(19)22-15(10)24/h1-5H,6-8H2,(H3,19,21,22,24)
• InChIKey: FJGDJKISCVATKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.080896
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2189089
• LogD (pH = 7.4): 1.2210039
• Log P: 1.2290825
• Molar Refractivity: 93.1594 cm^3
• Polarizability: 35.96017 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: 0.71
• LOG S: -2.4
• Polar Surface Area: 104.97 Å^2
• Rotatable Bonds: 1