1-{3,5-dimethyl-4-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-pyrrol-2-yl}ethan-1-one

• ChemBase ID: 600628
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: Cc1[nH]c(c(c1C(=O)N1CCCN(CC1)Cc1cccnc1)C)C(=O)C
• InChI: InChI=1S/C20H26N4O2/c1-14-18(15(2)22-19(14)16(3)25)20(26)24-9-5-8-23(10-11-24)13-17-6-4-7-21-12-17/h4,6-7,12,22H,5,8-11,13H2,1-3H3
• InChIKey: AKMPNHQWJWIABP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3,5-dimethyl-4-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-pyrrol-2-yl}ethan-1-one
• IUPAC Traditional name: 1-{3,5-dimethyl-4-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-pyrrol-2-yl}ethanone
• Synonyms: 1-(3,5-dimethyl-4-{[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]carbonyl}-1H-pyrrol-2-yl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.46897
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.16408892
• LogD (pH = 7.4): 0.8934994
• Log P: 0.9556337
• Molar Refractivity: 103.531 cm^3
• Polarizability: 38.68115 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.57
• LOG S: -0.97
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4