4,6-dimethyl-1-(2-{[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]amino}ethyl)-1,2-dihydropyrimidin-2-one

• ChemBase ID: 516519
• Molecular Formular: C18H26N6O
• Molecular Mass: 342.43864
• Monoisotopic Mass: 342.21680948
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNc1nc(nc(c1)C1CCNCC1)C
• Canonical SMILES: Cc1nc(NCCn2c(C)cc(nc2=O)C)cc(n1)C1CCNCC1
• InChI: InChI=1S/C18H26N6O/c1-12-10-13(2)24(18(25)21-12)9-8-20-17-11-16(22-14(3)23-17)15-4-6-19-7-5-15/h10-11,15,19H,4-9H2,1-3H3,(H,20,22,23)
• InChIKey: CHLLTIADBGNARB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.338791
• LogD (pH = 7.4): -1.3643904
• Log P: 1.1344197
• Molar Refractivity: 101.1792 cm^3
• Polarizability: 37.069443 Å^3
• Polar Surface Area: 82.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.36
• LOG S: -2.0
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 5