N-(1,4-dithiepan-6-yl)-1-[(6-methylpyridin-2-yl)methyl]azepan-3-amine

• ChemBase ID: 521956
• Molecular Formular: C18H29N3S2
• Molecular Mass: 351.57296
• Monoisotopic Mass: 351.18028994
• SMILES: N1(Cc2nc(ccc2)C)CC(NC2CSCCSC2)CCCC1
• Canonical SMILES: Cc1cccc(n1)CN1CCCCC(C1)NC1CSCCSC1
• InChI: InChI=1S/C18H29N3S2/c1-15-5-4-7-16(19-15)11-21-8-3-2-6-17(12-21)20-18-13-22-9-10-23-14-18/h4-5,7,17-18,20H,2-3,6,8-14H2,1H3
• InChIKey: FDZJWYAPTUHRQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,4-dithiepan-6-yl)-1-[(6-methylpyridin-2-yl)methyl]azepan-3-amine
• IUPAC Traditional name: N-(1,4-dithiepan-6-yl)-1-[(6-methylpyridin-2-yl)methyl]azepan-3-amine
• Synonyms: N-1,4-dithiepan-6-yl-1-[(6-methylpyridin-2-yl)methyl]azepan-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9980187
• LogD (pH = 7.4): 0.16131055
• Log P: 2.4091516
• Molar Refractivity: 103.4091 cm^3
• Polarizability: 41.029022 Å^3
• Polar Surface Area: 28.16 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: 2.11
• LOG S: -1.26
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 4