5-(2-{[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 693961
• Molecular Formular: C16H16N6O2
• Molecular Mass: 324.33724
• Monoisotopic Mass: 324.13347378
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CCNc1nc(nc(c1)C)c1cnccc1
• Canonical SMILES: Cc1cc(NCCc2c[nH]c(=O)[nH]c2=O)nc(n1)c1cccnc1
• InChI: InChI=1S/C16H16N6O2/c1-10-7-13(21-14(20-10)11-3-2-5-17-8-11)18-6-4-12-9-19-16(24)22-15(12)23/h2-3,5,7-9H,4,6H2,1H3,(H,18,20,21)(H2,19,22,23,24)
• InChIKey: WNDKHNXVIJEEPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-(2-{[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}ethyl)-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-{2-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]ethyl}pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.012779
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.29713458
• LogD (pH = 7.4): 0.8267324
• Log P: 0.8412596
• Molar Refractivity: 99.6701 cm^3
• Polarizability: 33.337288 Å^3
• Polar Surface Area: 108.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.63
• LOG S: -2.11
• Polar Surface Area: 116.42 Å^2
• Rotatable Bonds: 5