N-ethyl-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide

• ChemBase ID: 596265
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(C(=O)N(CC2CN(CC2)CC)CC)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: CCN(C(=O)c1cnc(nc1O)c1ccc(cc1)C)CC1CCN(C1)CC
• InChI: InChI=1S/C21H28N4O2/c1-4-24-11-10-16(13-24)14-25(5-2)21(27)18-12-22-19(23-20(18)26)17-8-6-15(3)7-9-17/h6-9,12,16H,4-5,10-11,13-14H2,1-3H3,(H,22,23,26)
• InChIKey: BYRFIIDAPZWUQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-ethyl-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide
• Synonyms: N-ethyl-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.9677105
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.62665546
• LogD (pH = 7.4): 2.2511432
• Log P: 3.9307342
• Molar Refractivity: 119.4073 cm^3
• Polarizability: 41.3947 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.49
• LOG S: -4.01
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 6