N,1-dimethyl-2-(morpholin-4-yl)-N-[1-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 682281
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c1(nc2c(n1C)ccc(C(=O)N(C(c1ncccc1)C)C)c2)N1CCOCC1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1)C(c1ccccn1)C
• InChI: InChI=1S/C21H25N5O2/c1-15(17-6-4-5-9-22-17)24(2)20(27)16-7-8-19-18(14-16)23-21(25(19)3)26-10-12-28-13-11-26/h4-9,14-15H,10-13H2,1-3H3
• InChIKey: PFJARKDPRXQYSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,1-dimethyl-2-(morpholin-4-yl)-N-[1-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N,1-dimethyl-2-(morpholin-4-yl)-N-[1-(pyridin-2-yl)ethyl]-1,3-benzodiazole-5-carboxamide
• Synonyms: N,1-dimethyl-2-(4-morpholinyl)-N-[1-(2-pyridinyl)ethyl]-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3462608
• LogD (pH = 7.4): 2.5095084
• Log P: 2.5120027
• Molar Refractivity: 108.1408 cm^3
• Polarizability: 41.917683 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.5
• LOG S: -1.09
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 4