N-[(2,5-dimethylphenyl)(pyridin-3-yl)methyl]-2-(ethylamino)pyrimidine-5-carboxamide

• ChemBase ID: 687975
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: N(C(=O)c1cnc(nc1)NCC)C(c1c(ccc(c1)C)C)c1cnccc1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NC(c1cc(C)ccc1C)c1cccnc1
• InChI: InChI=1S/C21H23N5O/c1-4-23-21-24-12-17(13-25-21)20(27)26-19(16-6-5-9-22-11-16)18-10-14(2)7-8-15(18)3/h5-13,19H,4H2,1-3H3,(H,26,27)(H,23,24,25)
• InChIKey: VURQHFOYGIFWSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,5-dimethylphenyl)(pyridin-3-yl)methyl]-2-(ethylamino)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(2,5-dimethylphenyl)(pyridin-3-yl)methyl]-2-(ethylamino)pyrimidine-5-carboxamide
• Synonyms: N-[(2,5-dimethylphenyl)(3-pyridinyl)methyl]-2-(ethylamino)-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.708643
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.886119
• LogD (pH = 7.4): 2.9494216
• Log P: 2.9503076
• Molar Refractivity: 108.4067 cm^3
• Polarizability: 39.848072 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.95
• LOG S: -3.06
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 6