N,N,3-trimethyl-4-[({2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}carbamoyl)amino]benzamide

• ChemBase ID: 469623
• Molecular Formular: C18H24N6O3
• Molecular Mass: 372.42156
• Monoisotopic Mass: 372.19098866
• SMILES: [nH]1c(nc(cc1=O)C)NCCNC(=O)Nc1c(cc(C(=O)N(C)C)cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)C(=O)N(C)C)NCCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C18H24N6O3/c1-11-9-13(16(26)24(3)4)5-6-14(11)22-18(27)20-8-7-19-17-21-12(2)10-15(25)23-17/h5-6,9-10H,7-8H2,1-4H3,(H2,20,22,27)(H2,19,21,23,25)
• InChIKey: NHYGLPHOHMNGNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N,3-trimethyl-4-[({2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}carbamoyl)amino]benzamide
• IUPAC Traditional name: N,N,3-trimethyl-4-[({2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}carbamoyl)amino]benzamide
• Synonyms: N,N,3-trimethyl-4-{[({2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}amino)carbonyl]amino}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.101926
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.40992406
• LogD (pH = 7.4): 0.42726144
• Log P: 0.43519488
• Molar Refractivity: 105.1806 cm^3
• Polarizability: 37.83229 Å^3
• Polar Surface Area: 114.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: -0.21
• LOG S: -3.05
• Polar Surface Area: 119.22 Å^2
• Rotatable Bonds: 6