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

• ChemBase ID: 721828
• Molecular Formular: C13H15N5O2
• Molecular Mass: 273.2905
• Monoisotopic Mass: 273.12257475
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]c(n3)C)CC2)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C13H15N5O2/c1-7-5-10(17-16-7)13(20)18-4-3-9-11(6-18)14-8(2)15-12(9)19/h5H,3-4,6H2,1-2H3,(H,16,17)(H,14,15,19)
• InChIKey: CFRHJKIVGTXEJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.128526
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2867913
• LogD (pH = 7.4): -1.2938142
• Log P: -1.286533
• Molar Refractivity: 74.1629 cm^3
• Polarizability: 26.78415 Å^3
• Polar Surface Area: 90.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.24
• LOG S: -1.45
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 1