3-(1H-1,3-benzodiazol-2-yl)-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]propan-1-one

• ChemBase ID: 739333
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: n1c([nH]c2c1cccc2)CCC(=O)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccncc1C)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H25N5O/c1-16-15-22-10-9-19(16)25-11-4-12-26(14-13-25)21(27)8-7-20-23-17-5-2-3-6-18(17)24-20/h2-3,5-6,9-10,15H,4,7-8,11-14H2,1H3,(H,23,24)
• InChIKey: QQZSGBXZTCXAOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-2-yl)-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]propan-1-one
• IUPAC Traditional name: 3-(1H-1,3-benzodiazol-2-yl)-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]propan-1-one
• Synonyms: 2-{3-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-oxopropyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.825178
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.72362906
• LogD (pH = 7.4): 1.0135206
• Log P: 1.9417895
• Molar Refractivity: 106.2164 cm^3
• Polarizability: 41.46082 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.44
• LOG S: -3.93
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4