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

• ChemBase ID: 647363
• Molecular Formular: C14H18N6O2
• Molecular Mass: 302.33172
• Monoisotopic Mass: 302.14912385
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]c(n3)N)CC2)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1CCc2c(C1)nc([nH]c2=O)N
• InChI: InChI=1S/C14H18N6O2/c1-2-6-20-11(3-5-16-20)13(22)19-7-4-9-10(8-19)17-14(15)18-12(9)21/h3,5H,2,4,6-8H2,1H3,(H3,15,17,18,21)
• InChIKey: SGOFONBYRFMFRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.08092
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.70616496
• LogD (pH = 7.4): -0.6994244
• Log P: -0.69127566
• Molar Refractivity: 92.8588 cm^3
• Polarizability: 29.769463 Å^3
• Polar Surface Area: 105.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.0
• LOG S: -1.86
• Polar Surface Area: 109.9 Å^2
• Rotatable Bonds: 3