N-cyclopropyl-4-({2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}amino)pyridine-2-carboxamide

• ChemBase ID: 370419
• Molecular Formular: C17H18F3N5O
• Molecular Mass: 365.3529296
• Monoisotopic Mass: 365.14634488
• SMILES: C(c1nc(nc(c1)C)CCNc1cc(C(=O)NC2CC2)ncc1)(F)(F)F
• Canonical SMILES: Cc1nc(CCNc2ccnc(c2)C(=O)NC2CC2)nc(c1)C(F)(F)F
• InChI: InChI=1S/C17H18F3N5O/c1-10-8-14(17(18,19)20)25-15(23-10)5-7-21-12-4-6-22-13(9-12)16(26)24-11-2-3-11/h4,6,8-9,11H,2-3,5,7H2,1H3,(H,21,22)(H,24,26)
• InChIKey: HMNYZRBZYVBTCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-4-({2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}amino)pyridine-2-carboxamide
• IUPAC Traditional name: N-cyclopropyl-4-({2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}amino)pyridine-2-carboxamide
• Synonyms: N-cyclopropyl-4-({2-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]ethyl}amino)-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.705492
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9733554
• LogD (pH = 7.4): 2.0537581
• Log P: 2.0548935
• Molar Refractivity: 90.5894 cm^3
• Polarizability: 32.57264 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: 2.02
• LOG S: -3.59
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 7