N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]propanamide

• ChemBase ID: 759220
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: n1(c(nc2c1cccc2)CO)CCC(=O)NC(C1CC1)c1nccc(c1)C
• Canonical SMILES: OCc1nc2c(n1CCC(=O)NC(c1nccc(c1)C)C1CC1)cccc2
• InChI: InChI=1S/C21H24N4O2/c1-14-8-10-22-17(12-14)21(15-6-7-15)24-20(27)9-11-25-18-5-3-2-4-16(18)23-19(25)13-26/h2-5,8,10,12,15,21,26H,6-7,9,11,13H2,1H3,(H,24,27)
• InChIKey: IAAVLDDRUDFRLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]propanamide
• IUPAC Traditional name: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-3-[2-(hydroxymethyl)-1,3-benzodiazol-1-yl]propanamide
• Synonyms: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-3-[2-(hydroxymethyl)-1H-benzimidazol-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.335126
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8890445
• LogD (pH = 7.4): 2.0132334
• Log P: 2.0149539
• Molar Refractivity: 102.173 cm^3
• Polarizability: 40.930294 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: 1.71
• LOG S: -2.02
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 7