N-methyl-4-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]pyridin-2-amine

• ChemBase ID: 823955
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: C(=O)(N1CCN(CCC1)CCCc1ccccc1)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-22-20-17-19(10-11-23-20)21(26)25-14-6-13-24(15-16-25)12-5-9-18-7-3-2-4-8-18/h2-4,7-8,10-11,17H,5-6,9,12-16H2,1H3,(H,22,23)
• InChIKey: AOOKHQMJMBYQDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]pyridin-2-amine
• IUPAC Traditional name: N-methyl-4-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]pyridin-2-amine
• Synonyms: N-methyl-4-{[4-(3-phenylpropyl)-1,4-diazepan-1-yl]carbonyl}-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.38829097
• LogD (pH = 7.4): 1.4400569
• Log P: 2.4855838
• Molar Refractivity: 108.1643 cm^3
• Polarizability: 40.298443 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.67
• LOG S: -4.05
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6