7-[2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-2-amino-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 709364
• Molecular Formular: C16H20N6O3
• Molecular Mass: 344.3684
• Monoisotopic Mass: 344.15968853
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N1Cc2c(c(=O)[nH]c(n2)N)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)N)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C16H20N6O3/c1-8-14(10(3)23)9(2)22(20-8)7-13(24)21-5-4-11-12(6-21)18-16(17)19-15(11)25/h4-7H2,1-3H3,(H3,17,18,19,25)
• InChIKey: WNPDEGCKJDMEBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.080915
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.7951834
• LogD (pH = 7.4): -1.7897552
• Log P: -1.7816277
• Molar Refractivity: 102.6811 cm^3
• Polarizability: 33.665836 Å^3
• Polar Surface Area: 122.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.39
• LOG S: -2.04
• Polar Surface Area: 126.97 Å^2
• Rotatable Bonds: 3