N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide

• ChemBase ID: 672208
• Molecular Formular: C20H25N7O2
• Molecular Mass: 395.4582
• Monoisotopic Mass: 395.20697308
• SMILES: n1c([nH]c2c1ccc(c2)OC)CCNC(=O)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CCNC(=O)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H25N7O2/c1-29-15-3-4-16-17(13-15)25-18(24-16)5-8-21-19(28)14-26-9-11-27(12-10-26)20-22-6-2-7-23-20/h2-4,6-7,13H,5,8-12,14H2,1H3,(H,21,28)(H,24,25)
• InChIKey: HQHIFQJOBAJUJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• IUPAC Traditional name: N-[2-(5-methoxy-3H-1,3-benzodiazol-2-yl)ethyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• Synonyms: N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.744455
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.14855203
• LogD (pH = 7.4): 0.7213959
• Log P: 0.7416409
• Molar Refractivity: 109.9632 cm^3
• Polarizability: 42.842846 Å^3
• Polar Surface Area: 99.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.69
• LOG S: -4.38
• Polar Surface Area: 99.27 Å^2
• Rotatable Bonds: 7