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

• ChemBase ID: 360056
• Molecular Formular: C17H15N5O2
• Molecular Mass: 321.3333
• Monoisotopic Mass: 321.12257475
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)c1c(n3nccc3)cccc1)CC2
• Canonical SMILES: O=C(c1ccccc1n1cccn1)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C17H15N5O2/c23-16-12-6-9-21(10-14(12)18-11-19-16)17(24)13-4-1-2-5-15(13)22-8-3-7-20-22/h1-5,7-8,11H,6,9-10H2,(H,18,19,23)
• InChIKey: KTAXGWUAPCIQAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.365077
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.39491343
• LogD (pH = 7.4): 0.3908858
• Log P: 0.3950315
• Molar Refractivity: 89.8777 cm^3
• Polarizability: 33.38186 Å^3
• Polar Surface Area: 79.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.11
• LOG S: -2.95
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 2