7-[2-(ethylamino)pyrimidine-5-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 544845
• Molecular Formular: C14H16N6O2
• Molecular Mass: 300.31584
• Monoisotopic Mass: 300.13347378
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)c1cnc(nc1)NCC)CC2
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C14H16N6O2/c1-2-15-14-16-5-9(6-17-14)13(22)20-4-3-10-11(7-20)18-8-19-12(10)21/h5-6,8H,2-4,7H2,1H3,(H,15,16,17)(H,18,19,21)
• InChIKey: CXVQENOUNGKDNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(ethylamino)pyrimidine-5-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 7-[2-(ethylamino)pyrimidine-5-carbonyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 7-{[2-(ethylamino)-5-pyrimidinyl]carbonyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.365077
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1060672
• LogD (pH = 7.4): -1.1100713
• Log P: -1.1059252
• Molar Refractivity: 83.0687 cm^3
• Polarizability: 29.408741 Å^3
• Polar Surface Area: 99.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.67
• LOG S: -1.27
• Polar Surface Area: 103.87 Å^2
• Rotatable Bonds: 3