N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-2-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 552063
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: n1c([nH]c2c1cc(C(=O)NCCC1N(C(=O)CC1)CCN(C)C)cc2)C
• Canonical SMILES: CN(CCN1C(CCNC(=O)c2ccc3c(c2)nc([nH]3)C)CCC1=O)C
• InChI: InChI=1S/C19H27N5O2/c1-13-21-16-6-4-14(12-17(16)22-13)19(26)20-9-8-15-5-7-18(25)24(15)11-10-23(2)3/h4,6,12,15H,5,7-11H2,1-3H3,(H,20,26)(H,21,22)
• InChIKey: QDDRTTAERCKPCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-2-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-2-methyl-1H-1,3-benzodiazole-5-carboxamide
• Synonyms: N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-2-methyl-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.21417
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0765371
• LogD (pH = 7.4): -1.0364839
• Log P: 0.06779824
• Molar Refractivity: 101.1246 cm^3
• Polarizability: 39.660904 Å^3
• Polar Surface Area: 81.33 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: 0.01
• LOG S: -3.12
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 7