N-methyl-5-(4-phenylazepane-1-carbonyl)pyridin-2-amine

• ChemBase ID: 851195
• Molecular Formular: C19H23N3O
• Molecular Mass: 309.40542
• Monoisotopic Mass: 309.18411237
• SMILES: C(=O)(N1CCC(c2ccccc2)CCC1)c1cnc(NC)cc1
• Canonical SMILES: CNc1ccc(cn1)C(=O)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C19H23N3O/c1-20-18-10-9-17(14-21-18)19(23)22-12-5-8-16(11-13-22)15-6-3-2-4-7-15/h2-4,6-7,9-10,14,16H,5,8,11-13H2,1H3,(H,20,21)
• InChIKey: UKLWFLKHQCZXMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-(4-phenylazepane-1-carbonyl)pyridin-2-amine
• IUPAC Traditional name: N-methyl-5-(4-phenylazepane-1-carbonyl)pyridin-2-amine
• Synonyms: N-methyl-5-[(4-phenyl-1-azepanyl)carbonyl]-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6991782
• LogD (pH = 7.4): 2.8345046
• Log P: 2.8365593
• Molar Refractivity: 94.6668 cm^3
• Polarizability: 35.16151 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.22
• LOG S: -4.73
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 2