2-(ethylamino)-N-{2-[methyl(phenyl)amino]propyl}pyrimidine-5-carboxamide

• ChemBase ID: 685682
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: c1(C(=O)NCC(N(c2ccccc2)C)C)cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCC(N(c1ccccc1)C)C
• InChI: InChI=1S/C17H23N5O/c1-4-18-17-20-11-14(12-21-17)16(23)19-10-13(2)22(3)15-8-6-5-7-9-15/h5-9,11-13H,4,10H2,1-3H3,(H,19,23)(H,18,20,21)
• InChIKey: BAXOGIPJTFFENX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)-N-{2-[methyl(phenyl)amino]propyl}pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(ethylamino)-N-{2-[methyl(phenyl)amino]propyl}pyrimidine-5-carboxamide
• Synonyms: 2-(ethylamino)-N-{2-[methyl(phenyl)amino]propyl}-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.91503
• LogD (pH = 7.4): 1.9581847
• Log P: 1.9587637
• Molar Refractivity: 94.5222 cm^3
• Polarizability: 34.2986 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.69868

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.85
• LOG S: -3.06
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 7