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

• ChemBase ID: 674119
• Molecular Formular: C22H22N6O
• Molecular Mass: 386.44968
• Monoisotopic Mass: 386.18550935
• SMILES: c1(c(CNC(=O)c2cc3nc[nH]c3cc2)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1ccc2c(c1)nc[nH]2)CCc1ccccn1
• InChI: InChI=1S/C22H22N6O/c1-28(12-9-18-6-2-3-10-23-18)21-17(5-4-11-24-21)14-25-22(29)16-7-8-19-20(13-16)27-15-26-19/h2-8,10-11,13,15H,9,12,14H2,1H3,(H,25,29)(H,26,27)
• InChIKey: XRHAHPQNXVSPHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.757376
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3059877
• LogD (pH = 7.4): 2.3365633
• Log P: 2.3684077
• Molar Refractivity: 112.7743 cm^3
• Polarizability: 43.301304 Å^3
• Polar Surface Area: 86.8 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: 1.91
• LOG S: -2.35
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 7