N-(2,5-dimethylphenyl)-3-[(2,4-dimethylpyrimidin-5-yl)formamido]propanamide

• ChemBase ID: 332319
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c1(c(nc(nc1)C)C)C(=O)NCCC(=O)Nc1c(ccc(c1)C)C
• Canonical SMILES: O=C(Nc1cc(C)ccc1C)CCNC(=O)c1cnc(nc1C)C
• InChI: InChI=1S/C18H22N4O2/c1-11-5-6-12(2)16(9-11)22-17(23)7-8-19-18(24)15-10-20-14(4)21-13(15)3/h5-6,9-10H,7-8H2,1-4H3,(H,19,24)(H,22,23)
• InChIKey: FNBNQXTXJMLTJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,5-dimethylphenyl)-3-[(2,4-dimethylpyrimidin-5-yl)formamido]propanamide
• IUPAC Traditional name: N-(2,5-dimethylphenyl)-3-[(2,4-dimethylpyrimidin-5-yl)formamido]propanamide
• Synonyms: N-{3-[(2,5-dimethylphenyl)amino]-3-oxopropyl}-2,4-dimethylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.525585
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9731802
• LogD (pH = 7.4): 1.9734368
• Log P: 1.9734404
• Molar Refractivity: 95.057 cm^3
• Polarizability: 34.757984 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.69
• LOG S: -3.02
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 5