N-cyclohexyl-2-(ethylamino)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide

• ChemBase ID: 516421
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: C(=O)(N(Cc1ncccc1)C1CCCCC1)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N(C1CCCCC1)Cc1ccccn1
• InChI: InChI=1S/C19H25N5O/c1-2-20-19-22-12-15(13-23-19)18(25)24(17-9-4-3-5-10-17)14-16-8-6-7-11-21-16/h6-8,11-13,17H,2-5,9-10,14H2,1H3,(H,20,22,23)
• InChIKey: PEGWHYQARIQDGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-2-(ethylamino)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-cyclohexyl-2-(ethylamino)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
• Synonyms: N-cyclohexyl-2-(ethylamino)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.313998
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2258954
• LogD (pH = 7.4): 2.2434149
• Log P: 2.243643
• Molar Refractivity: 99.4302 cm^3
• Polarizability: 37.053226 Å^3
• Polar Surface Area: 71.01 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: 1.31
• LOG S: -1.49
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 6