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

• ChemBase ID: 854830
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]c(n3)c3ncccc3)CC2)cc(n[nH]1)C(C)C
• Canonical SMILES: O=C(c1[nH]nc(c1)C(C)C)N1CCc2c(C1)nc([nH]c2=O)c1ccccn1
• InChI: InChI=1S/C19H20N6O2/c1-11(2)14-9-15(24-23-14)19(27)25-8-6-12-16(10-25)21-17(22-18(12)26)13-5-3-4-7-20-13/h3-5,7,9,11H,6,8,10H2,1-2H3,(H,23,24)(H,21,22,26)
• InChIKey: NMPAPOCTEZYOND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.652219
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9783425
• LogD (pH = 7.4): 0.9581636
• Log P: 0.97934145
• Molar Refractivity: 101.5059 cm^3
• Polarizability: 37.272236 Å^3
• Polar Surface Area: 103.34 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: 0.31
• LOG S: -3.43
• Polar Surface Area: 107.63 Å^2
• Rotatable Bonds: 3