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

• ChemBase ID: 740023
• Molecular Formular: C11H11ClN6O2
• Molecular Mass: 294.69704
• Monoisotopic Mass: 294.0632013
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)c1c(c[nH]n1)Cl)CC2
• Canonical SMILES: Clc1c[nH]nc1C(=O)N1CCc2c(C1)nc([nH]c2=O)N
• InChI: InChI=1S/C11H11ClN6O2/c12-6-3-14-17-8(6)10(20)18-2-1-5-7(4-18)15-11(13)16-9(5)19/h3H,1-2,4H2,(H,14,17)(H3,13,15,16,19)
• InChIKey: BIHVDMZTOJNIQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.807509
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.63732696
• LogD (pH = 7.4): -0.63945764
• Log P: -0.62438816
• Molar Refractivity: 72.9255 cm^3
• Polarizability: 26.369907 Å^3
• Polar Surface Area: 116.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.46
• LOG S: -2.27
• Polar Surface Area: 120.76 Å^2
• Rotatable Bonds: 1