2-(2-{[4-(ethylamino)pyrimidin-2-yl]amino}ethyl)-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 712166
• Molecular Formular: C13H18N6O
• Molecular Mass: 274.32162
• Monoisotopic Mass: 274.15420923
• SMILES: n1c(nccc1NCC)NCCc1[nH]c(=O)cc(n1)C
• Canonical SMILES: CCNc1ccnc(n1)NCCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C13H18N6O/c1-3-14-10-4-6-15-13(19-10)16-7-5-11-17-9(2)8-12(20)18-11/h4,6,8H,3,5,7H2,1-2H3,(H,17,18,20)(H2,14,15,16,19)
• InChIKey: PMQXQRQMKTXPCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[4-(ethylamino)pyrimidin-2-yl]amino}ethyl)-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-(2-{[4-(ethylamino)pyrimidin-2-yl]amino}ethyl)-6-methyl-3H-pyrimidin-4-one
• Synonyms: 2-(2-{[4-(ethylamino)pyrimidin-2-yl]amino}ethyl)-6-methylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 91.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 9.2512455
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.0353333
• LogD (pH = 7.4): 0.034458376
• Log P: 0.25667372
• Molar Refractivity: 81.4271 cm^3
• Polarizability: 28.379524 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 3
• Log P: 1.0
• LOG S: -2.06