N-(5-chloropyridin-2-yl)-1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)azepan-4-amine

• ChemBase ID: 415238
• Molecular Formular: C20H24ClN5
• Molecular Mass: 369.89106
• Monoisotopic Mass: 369.17202347
• SMILES: c1(nc(n2c1cccc2)C)CN1CCC(Nc2ncc(Cl)cc2)CCC1
• Canonical SMILES: Clc1ccc(nc1)NC1CCCN(CC1)Cc1nc(n2c1cccc2)C
• InChI: InChI=1S/C20H24ClN5/c1-15-23-18(19-6-2-3-11-26(15)19)14-25-10-4-5-17(9-12-25)24-20-8-7-16(21)13-22-20/h2-3,6-8,11,13,17H,4-5,9-10,12,14H2,1H3,(H,22,24)
• InChIKey: QXAOFLNTAPYCAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloropyridin-2-yl)-1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)azepan-4-amine
• IUPAC Traditional name: N-(5-chloropyridin-2-yl)-1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)azepan-4-amine
• Synonyms: N-(5-chloro-2-pyridinyl)-1-[(3-methylimidazo[1,5-a]pyridin-1-yl)methyl]-4-azepanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.029465612
• LogD (pH = 7.4): 1.4684848
• Log P: 2.338192
• Molar Refractivity: 108.1187 cm^3
• Polarizability: 41.110394 Å^3
• Polar Surface Area: 45.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.52
• LOG S: -3.9
• Polar Surface Area: 45.46 Å^2
• Rotatable Bonds: 4