5-(1-{[1-(2-methylpropyl)-1H-1,3-benzodiazol-2-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase ID: 746552
• Molecular Formular: C21H26N4OS
• Molecular Mass: 382.52234
• Monoisotopic Mass: 382.18273247
• SMILES: c1(n(c2c(n1)cccc2)CC(C)C)CN1C(c2sc(C(=O)N)cc2)CCC1
• Canonical SMILES: CC(Cn1c(CN2CCCC2c2ccc(s2)C(=O)N)nc2c1cccc2)C
• InChI: InChI=1S/C21H26N4OS/c1-14(2)12-25-16-7-4-3-6-15(16)23-20(25)13-24-11-5-8-17(24)18-9-10-19(27-18)21(22)26/h3-4,6-7,9-10,14,17H,5,8,11-13H2,1-2H3,(H2,22,26)
• InChIKey: GUGZQLHXCJNETB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-{[1-(2-methylpropyl)-1H-1,3-benzodiazol-2-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC Traditional name: 5-(1-{[1-(2-methylpropyl)-1,3-benzodiazol-2-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• Synonyms: 5-{1-[(1-isobutyl-1H-benzimidazol-2-yl)methyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.492634
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4727345
• LogD (pH = 7.4): 3.7221422
• Log P: 3.8280451
• Molar Refractivity: 109.0553 cm^3
• Polarizability: 43.0283 Å^3
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.59
• LOG S: -5.06
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 6