N-{[2-(diethylamino)pyridin-3-yl]methyl}-2,3-dihydro-1H-indene-1-carboxamide

• ChemBase ID: 508090
• Molecular Formular: C20H25N3O
• Molecular Mass: 323.432
• Monoisotopic Mass: 323.19976244
• SMILES: c1(c(CNC(=O)C2c3c(CC2)cccc3)cccn1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNC(=O)C1CCc2c1cccc2)CC
• InChI: InChI=1S/C20H25N3O/c1-3-23(4-2)19-16(9-7-13-21-19)14-22-20(24)18-12-11-15-8-5-6-10-17(15)18/h5-10,13,18H,3-4,11-12,14H2,1-2H3,(H,22,24)
• InChIKey: ZCLYUMJQTOZKIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(diethylamino)pyridin-3-yl]methyl}-2,3-dihydro-1H-indene-1-carboxamide
• IUPAC Traditional name: N-{[2-(diethylamino)pyridin-3-yl]methyl}-2,3-dihydro-1H-indene-1-carboxamide
• Synonyms: N-{[2-(diethylamino)pyridin-3-yl]methyl}indane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.481607
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8414714
• LogD (pH = 7.4): 3.5186083
• Log P: 3.5433273
• Molar Refractivity: 98.593 cm^3
• Polarizability: 37.217785 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.24
• LOG S: -4.33
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6