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

• ChemBase ID: 851420
• Molecular Formular: C15H23N5O2
• Molecular Mass: 305.37542
• Monoisotopic Mass: 305.185175
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)C(CC1CCCC1)N)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)N)C(CC1CCCC1)N
• InChI: InChI=1S/C15H23N5O2/c16-11(7-9-3-1-2-4-9)14(22)20-6-5-10-12(8-20)18-15(17)19-13(10)21/h9,11H,1-8,16H2,(H3,17,18,19,21)
• InChIKey: KPAVKFALNXEAMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.167449
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.1314719
• LogD (pH = 7.4): -1.5034964
• Log P: -0.7624142
• Molar Refractivity: 83.0618 cm^3
• Polarizability: 31.769762 Å^3
• Polar Surface Area: 113.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.15
• LOG S: -2.41
• Polar Surface Area: 118.1 Å^2
• Rotatable Bonds: 3