N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}-3-(methylsulfanyl)propanamide

• ChemBase ID: 448772
• Molecular Formular: C16H26N4OS
• Molecular Mass: 322.46884
• Monoisotopic Mass: 322.18273247
• SMILES: c1(N2CCN(CCC2)C)c(CNC(=O)CCSC)cccn1
• Canonical SMILES: CSCCC(=O)NCc1cccnc1N1CCCN(CC1)C
• InChI: InChI=1S/C16H26N4OS/c1-19-8-4-9-20(11-10-19)16-14(5-3-7-17-16)13-18-15(21)6-12-22-2/h3,5,7H,4,6,8-13H2,1-2H3,(H,18,21)
• InChIKey: URQVDLRMAUOBTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}-3-(methylsulfanyl)propanamide
• IUPAC Traditional name: N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}-3-(methylsulfanyl)propanamide
• Synonyms: N-{[2-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methyl}-3-(methylthio)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.63015
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5499436
• LogD (pH = 7.4): 0.30223784
• Log P: 1.3679124
• Molar Refractivity: 94.5571 cm^3
• Polarizability: 35.887848 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.71
• LOG S: -2.69
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5