N-methyl-2-(methylamino)-N-[(4-phenoxyphenyl)methyl]pyrimidine-5-carboxamide

• ChemBase ID: 690775
• Molecular Formular: C20H20N4O2
• Molecular Mass: 348.3984
• Monoisotopic Mass: 348.1586259
• SMILES: C(=O)(c1cnc(nc1)NC)N(Cc1ccc(Oc2ccccc2)cc1)C
• Canonical SMILES: CNc1ncc(cn1)C(=O)N(Cc1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C20H20N4O2/c1-21-20-22-12-16(13-23-20)19(25)24(2)14-15-8-10-18(11-9-15)26-17-6-4-3-5-7-17/h3-13H,14H2,1-2H3,(H,21,22,23)
• InChIKey: MBGPEIKOTBQNNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(methylamino)-N-[(4-phenoxyphenyl)methyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: N-methyl-2-(methylamino)-N-[(4-phenoxyphenyl)methyl]pyrimidine-5-carboxamide
• Synonyms: N-methyl-2-(methylamino)-N-(4-phenoxybenzyl)-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.817925
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7239585
• LogD (pH = 7.4): 2.7240512
• Log P: 2.7240524
• Molar Refractivity: 102.5873 cm^3
• Polarizability: 37.955414 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.2
• LOG S: -3.62
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6