2-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]pyridin-3-ol

• ChemBase ID: 456066
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: C(=O)(c1ncccc1O)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: Cc1cnccc1N1CCCN(CC1)C(=O)c1ncccc1O
• InChI: InChI=1S/C17H20N4O2/c1-13-12-18-7-5-14(13)20-8-3-9-21(11-10-20)17(23)16-15(22)4-2-6-19-16/h2,4-7,12,22H,3,8-11H2,1H3
• InChIKey: KOMOKALJPVQVTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]pyridin-3-ol
• IUPAC Traditional name: 2-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]pyridin-3-ol
• Synonyms: 2-{[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]carbonyl}-3-pyridinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.512189
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.89127123
• LogD (pH = 7.4): 0.71856534
• Log P: 0.5162337
• Molar Refractivity: 88.6801 cm^3
• Polarizability: 32.962696 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.33
• LOG S: -2.61
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2