N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-3-acetamidopropanamide

• ChemBase ID: 462596
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: n1(c2c(CNC(=O)CCNC(=O)C)cccn2)cnc2c1cccc2
• Canonical SMILES: O=C(NCc1cccnc1n1cnc2c1cccc2)CCNC(=O)C
• InChI: InChI=1S/C18H19N5O2/c1-13(24)19-10-8-17(25)21-11-14-5-4-9-20-18(14)23-12-22-15-6-2-3-7-16(15)23/h2-7,9,12H,8,10-11H2,1H3,(H,19,24)(H,21,25)
• InChIKey: JDDIXTZHTLHGJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-3-acetamidopropanamide
• IUPAC Traditional name: N-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-3-acetamidopropanamide
• Synonyms: N~3~-acetyl-N~1~-{[2-(1H-benzimidazol-1-yl)-3-pyridinyl]methyl}-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1826935
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.44960657
• LogD (pH = 7.4): 0.5920399
• Log P: 0.59426814
• Molar Refractivity: 103.5388 cm^3
• Polarizability: 36.809727 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.42
• LOG S: -2.9
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 6