N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-2-(ethylamino)pyrimidine-5-carboxamide

• ChemBase ID: 467558
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: C(=O)(NC(c1cnccc1)CC(C)(C)C)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NC(c1cccnc1)CC(C)(C)C
• InChI: InChI=1S/C18H25N5O/c1-5-20-17-21-11-14(12-22-17)16(24)23-15(9-18(2,3)4)13-7-6-8-19-10-13/h6-8,10-12,15H,5,9H2,1-4H3,(H,23,24)(H,20,21,22)
• InChIKey: GRMPWUKIAZENDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-2-(ethylamino)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-2-(ethylamino)pyrimidine-5-carboxamide
• Synonyms: N-[3,3-dimethyl-1-(3-pyridinyl)butyl]-2-(ethylamino)-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.730449
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.041081
• LogD (pH = 7.4): 2.1089997
• Log P: 2.109957
• Molar Refractivity: 96.609 cm^3
• Polarizability: 35.938335 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.09
• LOG S: -2.07
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 7