1-{2-amino-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}-4-(azepan-1-yl)butane-1,4-dione

• ChemBase ID: 663594
• Molecular Formular: C17H25N5O3
• Molecular Mass: 347.4121
• Monoisotopic Mass: 347.19573969
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)CCC(=O)N1CCCCCC1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)N)CCC(=O)N1CCCCCC1
• InChI: InChI=1S/C17H25N5O3/c18-17-19-13-11-22(10-7-12(13)16(25)20-17)15(24)6-5-14(23)21-8-3-1-2-4-9-21/h1-11H2,(H3,18,19,20,25)
• InChIKey: PJLNGUOHKLZCEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-amino-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}-4-(azepan-1-yl)butane-1,4-dione
• IUPAC Traditional name: 1-{2-amino-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}-4-(azepan-1-yl)butane-1,4-dione
• Synonyms: 2-amino-7-(4-azepan-1-yl-4-oxobutanoyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.080932
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0284764
• LogD (pH = 7.4): -1.0206004
• Log P: -1.0124345
• Molar Refractivity: 93.3867 cm^3
• Polarizability: 35.173233 Å^3
• Polar Surface Area: 108.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.86
• LOG S: -2.47
• Polar Surface Area: 112.39 Å^2
• Rotatable Bonds: 3