N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 729152
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: c1(N2CCOCC2)c(CNC(=O)c2cc3nc[nH]c3cc2)cccn1
• Canonical SMILES: O=C(c1ccc2c(c1)nc[nH]2)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C18H19N5O2/c24-18(13-3-4-15-16(10-13)22-12-21-15)20-11-14-2-1-5-19-17(14)23-6-8-25-9-7-23/h1-5,10,12H,6-9,11H2,(H,20,24)(H,21,22)
• InChIKey: CYFPTVOHHWYCLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.757373
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5614373
• LogD (pH = 7.4): 1.3012018
• Log P: 1.324622
• Molar Refractivity: 95.2159 cm^3
• Polarizability: 36.479828 Å^3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.7
• LOG S: -4.12
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 4