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

• ChemBase ID: 738104
• Molecular Formular: C18H17N5O3
• Molecular Mass: 351.35928
• Monoisotopic Mass: 351.13313943
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]cn3)CC2)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C18H17N5O3/c1-26-16-5-3-2-4-15(16)23-9-12(8-21-23)18(25)22-7-6-13-14(10-22)19-11-20-17(13)24/h2-5,8-9,11H,6-7,10H2,1H3,(H,19,20,24)
• InChIKey: YQCFOZVRFMFDMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.365077
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.23729861
• LogD (pH = 7.4): 0.23321524
• Log P: 0.23736024
• Molar Refractivity: 96.3409 cm^3
• Polarizability: 35.921135 Å^3
• Polar Surface Area: 88.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.47
• LOG S: -2.16
• Polar Surface Area: 93.11 Å^2
• Rotatable Bonds: 3