4,6-dimethyl-1-{2-[(3-methylpyrazin-2-yl)amino]ethyl}-1,2-dihydropyrimidin-2-one

• ChemBase ID: 617151
• Molecular Formular: C13H17N5O
• Molecular Mass: 259.30698
• Monoisotopic Mass: 259.14331019
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNc1nccnc1C
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNc1nccnc1C
• InChI: InChI=1S/C13H17N5O/c1-9-8-10(2)18(13(19)17-9)7-6-16-12-11(3)14-4-5-15-12/h4-5,8H,6-7H2,1-3H3,(H,15,16)
• InChIKey: FCZBPGUEOHEHOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-1-{2-[(3-methylpyrazin-2-yl)amino]ethyl}-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 4,6-dimethyl-1-{2-[(3-methylpyrazin-2-yl)amino]ethyl}pyrimidin-2-one
• Synonyms: 4,6-dimethyl-1-{2-[(3-methyl-2-pyrazinyl)amino]ethyl}-2(1H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.133642
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.39977056
• LogD (pH = 7.4): -0.39960286
• Log P: -0.3996007
• Molar Refractivity: 75.1451 cm^3
• Polarizability: 27.154154 Å^3
• Polar Surface Area: 70.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.08
• LOG S: -2.02
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4