N-{4-[({2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}carbamoyl)methoxy]phenyl}propanamide

• ChemBase ID: 694824
• Molecular Formular: C18H23N5O4
• Molecular Mass: 373.40632
• Monoisotopic Mass: 373.17500424
• SMILES: [nH]1c(nc(cc1=O)C)NCCNC(=O)COc1ccc(NC(=O)CC)cc1
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)OCC(=O)NCCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C18H23N5O4/c1-3-15(24)22-13-4-6-14(7-5-13)27-11-17(26)19-8-9-20-18-21-12(2)10-16(25)23-18/h4-7,10H,3,8-9,11H2,1-2H3,(H,19,26)(H,22,24)(H2,20,21,23,25)
• InChIKey: VCTLRBTUVJIZBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[({2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}carbamoyl)methoxy]phenyl}propanamide
• IUPAC Traditional name: N-{4-[({2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}carbamoyl)methoxy]phenyl}propanamide
• Synonyms: N-{4-[2-({2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}amino)-2-oxoethoxy]phenyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.101979
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.1438186
• LogD (pH = 7.4): 0.16326664
• Log P: 0.17123187
• Molar Refractivity: 101.5878 cm^3
• Polarizability: 37.67485 Å^3
• Polar Surface Area: 120.92 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 0.68
• LOG S: -2.5
• Polar Surface Area: 125.21 Å^2
• Rotatable Bonds: 9