4-(hydroxymethyl)-N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]pyridine-2-carboxamide

• ChemBase ID: 338209
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: n1(c(ncc1)C)CCC(NC(=O)c1nccc(c1)CO)c1ccccc1
• Canonical SMILES: OCc1ccnc(c1)C(=O)NC(c1ccccc1)CCn1ccnc1C
• InChI: InChI=1S/C20H22N4O2/c1-15-21-10-12-24(15)11-8-18(17-5-3-2-4-6-17)23-20(26)19-13-16(14-25)7-9-22-19/h2-7,9-10,12-13,18,25H,8,11,14H2,1H3,(H,23,26)
• InChIKey: GTPUTDPWBHTKDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]pyridine-2-carboxamide
• IUPAC Traditional name: 4-(hydroxymethyl)-N-[3-(2-methylimidazol-1-yl)-1-phenylpropyl]pyridine-2-carboxamide
• Synonyms: 4-(hydroxymethyl)-N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.267916
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3097092
• LogD (pH = 7.4): 1.0776697
• Log P: 1.3225819
• Molar Refractivity: 99.8495 cm^3
• Polarizability: 38.011105 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.85
• LOG S: -2.48
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 7