N-(6-methoxypyridin-3-yl)-2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 313525
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c1(nc2c([nH]1)cccc2C)C1N(C(=O)Nc2cnc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cn1)NC(=O)N1CCCC1c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C19H21N5O2/c1-12-5-3-6-14-17(12)23-18(22-14)15-7-4-10-24(15)19(25)21-13-8-9-16(26-2)20-11-13/h3,5-6,8-9,11,15H,4,7,10H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: HDCQUCZRLWSYPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-methoxypyridin-3-yl)-2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-(6-methoxypyridin-3-yl)-2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carboxamide
• Synonyms: N-(6-methoxypyridin-3-yl)-2-(4-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.778891
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.558469
• LogD (pH = 7.4): 2.755666
• Log P: 2.7589495
• Molar Refractivity: 99.1885 cm^3
• Polarizability: 38.432503 Å^3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.23
• LOG S: -3.67
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 3