4-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]-N-methylpyridin-2-amine

• ChemBase ID: 726791
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: C(=O)(N1CCN(C2Cc3c(C2)cccc3)CCC1)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H26N4O/c1-22-20-15-18(7-8-23-20)21(26)25-10-4-9-24(11-12-25)19-13-16-5-2-3-6-17(16)14-19/h2-3,5-8,15,19H,4,9-14H2,1H3,(H,22,23)
• InChIKey: VHLORNYVUTUDIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.79223
• LogD (pH = 7.4): 1.0249225
• Log P: 2.1406708
• Molar Refractivity: 106.5431 cm^3
• Polarizability: 39.48526 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.43
• LOG S: -3.83
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 3