N,4-dimethyl-N-[(4-phenylphenyl)methyl]pyrimidine-5-carboxamide

• ChemBase ID: 410353
• Molecular Formular: C20H19N3O
• Molecular Mass: 317.38436
• Monoisotopic Mass: 317.15281224
• SMILES: C(=O)(c1c(ncnc1)C)N(Cc1ccc(c2ccccc2)cc1)C
• Canonical SMILES: CN(C(=O)c1cncnc1C)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C20H19N3O/c1-15-19(12-21-14-22-15)20(24)23(2)13-16-8-10-18(11-9-16)17-6-4-3-5-7-17/h3-12,14H,13H2,1-2H3
• InChIKey: YLANORMBEVOMBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,4-dimethyl-N-[(4-phenylphenyl)methyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: N,4-dimethyl-N-[(4-phenylphenyl)methyl]pyrimidine-5-carboxamide
• Synonyms: N-(biphenyl-4-ylmethyl)-N,4-dimethylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8507743
• LogD (pH = 7.4): 2.8507962
• Log P: 2.8507965
• Molar Refractivity: 95.9344 cm^3
• Polarizability: 37.401943 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.42
• LOG S: -3.58
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4