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

• ChemBase ID: 715162
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: c12c(nc([nH]c1=O)c1cnccc1)CN(C(=O)C(Cn1nccc1)C)CC2
• Canonical SMILES: O=C(C(Cn1cccn1)C)N1CCc2c(C1)nc([nH]c2=O)c1cccnc1
• InChI: InChI=1S/C19H20N6O2/c1-13(11-25-8-3-7-21-25)19(27)24-9-5-15-16(12-24)22-17(23-18(15)26)14-4-2-6-20-10-14/h2-4,6-8,10,13H,5,9,11-12H2,1H3,(H,22,23,26)
• InChIKey: RJEGBIDBXFBNGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.951112
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.02068934
• LogD (pH = 7.4): 0.011999435
• Log P: 0.022673192
• Molar Refractivity: 111.5258 cm^3
• Polarizability: 37.550762 Å^3
• Polar Surface Area: 92.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.98
• LOG S: -2.69
• Polar Surface Area: 96.77 Å^2
• Rotatable Bonds: 4