3-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]pyridin-2-amine

• ChemBase ID: 540423
• Molecular Formular: C16H26N4
• Molecular Mass: 274.40444
• Monoisotopic Mass: 274.21574685
• SMILES: c1(c(nccc1)N)CN1CCN(C2CCCC2)CCC1
• Canonical SMILES: Nc1ncccc1CN1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C16H26N4/c17-16-14(5-3-8-18-16)13-19-9-4-10-20(12-11-19)15-6-1-2-7-15/h3,5,8,15H,1-2,4,6-7,9-13H2,(H2,17,18)
• InChIKey: LMNUUIOPDHFWFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]pyridin-2-amine
• IUPAC Traditional name: 3-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]pyridin-2-amine
• Synonyms: 3-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9806446
• LogD (pH = 7.4): -0.8171565
• Log P: 1.7242829
• Molar Refractivity: 84.7864 cm^3
• Polarizability: 32.43414 Å^3
• Polar Surface Area: 45.39 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: 1.56
• LOG S: -1.53
• Polar Surface Area: 45.39 Å^2
• Rotatable Bonds: 3