N,2-dimethyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 702226
• Molecular Formular: C19H22N4O
• Molecular Mass: 322.40418
• Monoisotopic Mass: 322.17936134
• SMILES: n1c([nH]c2c1cc(C(=O)N(C(Cc1nccc(c1)C)C)C)cc2)C
• Canonical SMILES: Cc1ccnc(c1)CC(N(C(=O)c1ccc2c(c1)nc([nH]2)C)C)C
• InChI: InChI=1S/C19H22N4O/c1-12-7-8-20-16(9-12)10-13(2)23(4)19(24)15-5-6-17-18(11-15)22-14(3)21-17/h5-9,11,13H,10H2,1-4H3,(H,21,22)
• InChIKey: UHPCYWFZWKPBDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2-dimethyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N,2-dimethyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-1H-1,3-benzodiazole-5-carboxamide
• Synonyms: N,2-dimethyl-N-[1-methyl-2-(4-methylpyridin-2-yl)ethyl]-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 2.03
• LOG S: -1.99

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.204103
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9563663
• LogD (pH = 7.4): 2.4274848
• Log P: 2.435843
• Molar Refractivity: 94.3739 cm^3
• Polarizability: 37.078156 Å^3
• Polar Surface Area: 61.88 Å^2