3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}propanamide

• ChemBase ID: 522242
• Molecular Formular: C16H25N3O4
• Molecular Mass: 323.3874
• Monoisotopic Mass: 323.1845063
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NCC1(CO)CCOCC1
• Canonical SMILES: OCC1(CCOCC1)CNC(=O)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C16H25N3O4/c1-12-9-13(2)19(15(22)18-12)6-3-14(21)17-10-16(11-20)4-7-23-8-5-16/h9,20H,3-8,10-11H2,1-2H3,(H,17,21)
• InChIKey: LHKXEUHUJUNPFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}propanamide
• IUPAC Traditional name: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}propanamide
• Synonyms: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.966837
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.313837
• LogD (pH = 7.4): -1.3138366
• Log P: -1.3138366
• Molar Refractivity: 87.2403 cm^3
• Polarizability: 33.017433 Å^3
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.95
• LOG S: -2.05
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 6