N-{2-[ethyl(3-methylphenyl)amino]ethyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase ID: 694055
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: c1(ncc(C(=O)NCCN(c2cc(ccc2)C)CC)cn1)c1cnccc1
• Canonical SMILES: CCN(c1cccc(c1)C)CCNC(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C21H23N5O/c1-3-26(19-8-4-6-16(2)12-19)11-10-23-21(27)18-14-24-20(25-15-18)17-7-5-9-22-13-17/h4-9,12-15H,3,10-11H2,1-2H3,(H,23,27)
• InChIKey: YJOXBDFFFYYKFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[ethyl(3-methylphenyl)amino]ethyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-{2-[ethyl(3-methylphenyl)amino]ethyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• Synonyms: N-{2-[ethyl(3-methylphenyl)amino]ethyl}-2-(3-pyridinyl)-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.082052
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8720944
• LogD (pH = 7.4): 3.0220287
• Log P: 3.0242774
• Molar Refractivity: 118.259 cm^3
• Polarizability: 40.628117 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.99
• LOG S: -4.39
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 7