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

• ChemBase ID: 586920
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]c(n3)c3cnccc3)CC2)c(nn(c1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1cccnc1)C
• InChI: InChI=1S/C20H22N6O2/c1-4-26-13(3)17(12(2)24-26)20(28)25-9-7-15-16(11-25)22-18(23-19(15)27)14-6-5-8-21-10-14/h5-6,8,10H,4,7,9,11H2,1-3H3,(H,22,23,27)
• InChIKey: JBSNTBYIFPDJFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.951107
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.10770906
• LogD (pH = 7.4): 0.09933532
• Log P: 0.110013224
• Molar Refractivity: 117.9133 cm^3
• Polarizability: 38.94769 Å^3
• Polar Surface Area: 92.48 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: 0.9
• LOG S: -2.73
• Polar Surface Area: 96.77 Å^2
• Rotatable Bonds: 3