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

• ChemBase ID: 768225
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]c(n3)c3ccncc3)CC2)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccncc1
• InChI: InChI=1S/C19H20N6O2/c1-2-10-25-16(5-9-21-25)19(27)24-11-6-14-15(12-24)22-17(23-18(14)26)13-3-7-20-8-4-13/h3-5,7-9H,2,6,10-12H2,1H3,(H,22,23,26)
• InChIKey: YHDPNVSXINZEGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.994253
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.21666415
• LogD (pH = 7.4): 0.21188688
• Log P: 0.22160526
• Molar Refractivity: 112.5736 cm^3
• Polarizability: 37.267487 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: -0.29
• LOG S: -2.92
• Polar Surface Area: 96.77 Å^2
• Rotatable Bonds: 4