N-[3-(1H-imidazol-1-yl)propyl]-2-methyl-3-[(pyridin-2-ylmethyl)amino]benzamide

• ChemBase ID: 626191
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: c1(c(c(NCc2ncccc2)ccc1)C)C(=O)NCCCn1cncc1
• Canonical SMILES: O=C(c1cccc(c1C)NCc1ccccn1)NCCCn1cncc1
• InChI: InChI=1S/C20H23N5O/c1-16-18(20(26)23-10-5-12-25-13-11-21-15-25)7-4-8-19(16)24-14-17-6-2-3-9-22-17/h2-4,6-9,11,13,15,24H,5,10,12,14H2,1H3,(H,23,26)
• InChIKey: PJWAYCJFUURYTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)propyl]-2-methyl-3-[(pyridin-2-ylmethyl)amino]benzamide
• IUPAC Traditional name: N-[3-(imidazol-1-yl)propyl]-2-methyl-3-[(pyridin-2-ylmethyl)amino]benzamide
• Synonyms: N-[3-(1H-imidazol-1-yl)propyl]-2-methyl-3-[(pyridin-2-ylmethyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.445752
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0402558
• LogD (pH = 7.4): 1.5200524
• Log P: 1.588921
• Molar Refractivity: 104.0075 cm^3
• Polarizability: 38.531242 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.07
• LOG S: -1.36
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 8