N-(2-{[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]amino}ethyl)pyridine-4-carboxamide

• ChemBase ID: 501483
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: n1c2c([nH]c1CNCCNC(=O)c1ccncc1)c(c(cc2)C)C
• Canonical SMILES: O=C(c1ccncc1)NCCNCc1nc2c([nH]1)c(C)c(cc2)C
• InChI: InChI=1S/C18H21N5O/c1-12-3-4-15-17(13(12)2)23-16(22-15)11-20-9-10-21-18(24)14-5-7-19-8-6-14/h3-8,20H,9-11H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: SEDFKKKBRVVWPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]amino}ethyl)pyridine-4-carboxamide
• IUPAC Traditional name: N-(2-{[(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl]amino}ethyl)pyridine-4-carboxamide
• Synonyms: N-(2-{[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl]amino}ethyl)isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.075736
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.44366395
• LogD (pH = 7.4): 1.190609
• Log P: 1.5762268
• Molar Refractivity: 93.5331 cm^3
• Polarizability: 36.755875 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.21
• LOG S: -3.44
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 6