N-[2-(azepan-1-yl)-2-phenylethyl]-2-(ethylamino)pyrimidine-5-carboxamide

• ChemBase ID: 711751
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: C(=O)(c1cnc(nc1)NCC)NCC(N1CCCCCC1)c1ccccc1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCC(c1ccccc1)N1CCCCCC1
• InChI: InChI=1S/C21H29N5O/c1-2-22-21-24-14-18(15-25-21)20(27)23-16-19(17-10-6-5-7-11-17)26-12-8-3-4-9-13-26/h5-7,10-11,14-15,19H,2-4,8-9,12-13,16H2,1H3,(H,23,27)(H,22,24,25)
• InChIKey: ZEJHLGQYOHYDGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(azepan-1-yl)-2-phenylethyl]-2-(ethylamino)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[2-(azepan-1-yl)-2-phenylethyl]-2-(ethylamino)pyrimidine-5-carboxamide
• Synonyms: N-[2-(1-azepanyl)-2-phenylethyl]-2-(ethylamino)-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.694044
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.2390626
• LogD (pH = 7.4): 1.4873046
• Log P: 2.7302434
• Molar Refractivity: 110.6307 cm^3
• Polarizability: 41.319157 Å^3
• Polar Surface Area: 70.15 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: 2.17
• LOG S: -3.73
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 7