4-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepane-1-carbonyl}-N-methylpyridin-2-amine

• ChemBase ID: 453510
• Molecular Formular: C22H29FN4O
• Molecular Mass: 384.4902632
• Monoisotopic Mass: 384.23253979
• SMILES: N1(C(=O)c2cc(ncc2)NC)CC(N(Cc2ccc(F)cc2)CCC1)C(C)C
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H29FN4O/c1-16(2)20-15-27(22(28)18-9-10-25-21(13-18)24-3)12-4-11-26(20)14-17-5-7-19(23)8-6-17/h5-10,13,16,20H,4,11-12,14-15H2,1-3H3,(H,24,25)
• InChIKey: LGIHUBIWPWJQBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepane-1-carbonyl}-N-methylpyridin-2-amine
• IUPAC Traditional name: 4-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepane-1-carbonyl}-N-methylpyridin-2-amine
• Synonyms: 4-{[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-N-methyl-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6032607
• LogD (pH = 7.4): 2.4385853
• Log P: 3.199126
• Molar Refractivity: 112.4391 cm^3
• Polarizability: 41.859035 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.07
• LOG S: -4.62
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5