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

• ChemBase ID: 502490
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)c1c(n3nccc3)cccc1)CC2)N(C)C
• Canonical SMILES: O=C(c1ccccc1n1cccn1)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C19H20N6O2/c1-23(2)19-21-15-12-24(11-8-13(15)17(26)22-19)18(27)14-6-3-4-7-16(14)25-10-5-9-20-25/h3-7,9-10H,8,11-12H2,1-2H3,(H,21,22,26)
• InChIKey: DVXPDMXVPCXLLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.006256
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.68065256
• LogD (pH = 7.4): 0.69713795
• Log P: 0.70693684
• Molar Refractivity: 103.2363 cm^3
• Polarizability: 38.202217 Å^3
• Polar Surface Area: 82.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.62
• LOG S: -2.39
• Polar Surface Area: 87.12 Å^2
• Rotatable Bonds: 3