N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-2,4-dimethylpyrimidine-5-carboxamide

• ChemBase ID: 583390
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: c1(C(=O)NC(CCn2cncc2)c2ccccc2)c(nc(nc1)C)C
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)NC(c1ccccc1)CCn1cncc1
• InChI: InChI=1S/C19H21N5O/c1-14-17(12-21-15(2)22-14)19(25)23-18(16-6-4-3-5-7-16)8-10-24-11-9-20-13-24/h3-7,9,11-13,18H,8,10H2,1-2H3,(H,23,25)
• InChIKey: KCMQSWQIGWWJTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-2,4-dimethylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-[3-(imidazol-1-yl)-1-phenylpropyl]-2,4-dimethylpyrimidine-5-carboxamide
• Synonyms: N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-2,4-dimethyl-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.689128
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8220349
• LogD (pH = 7.4): 1.396807
• Log P: 1.4728419
• Molar Refractivity: 97.002 cm^3
• Polarizability: 36.428024 Å^3
• Polar Surface Area: 72.7 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: 1.93
• LOG S: -4.9
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6