4-[(dimethylamino)methyl]-1-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}azepan-4-ol

• ChemBase ID: 863867
• Molecular Formular: C17H30N4OS
• Molecular Mass: 338.5113
• Monoisotopic Mass: 338.2140326
• SMILES: c1(ncc(CN2CCC(CN(C)C)(O)CCC2)cn1)SCCC
• Canonical SMILES: CCCSc1ncc(cn1)CN1CCCC(CC1)(O)CN(C)C
• InChI: InChI=1S/C17H30N4OS/c1-4-10-23-16-18-11-15(12-19-16)13-21-8-5-6-17(22,7-9-21)14-20(2)3/h11-12,22H,4-10,13-14H2,1-3H3
• InChIKey: GHVUHWGHLOLMRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(dimethylamino)methyl]-1-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}azepan-4-ol
• IUPAC Traditional name: 4-[(dimethylamino)methyl]-1-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}azepan-4-ol
• Synonyms: 4-[(dimethylamino)methyl]-1-{[2-(propylthio)-5-pyrimidinyl]methyl}-4-azepanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.370423
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.7172968
• LogD (pH = 7.4): -0.68978447
• Log P: 1.8515233
• Molar Refractivity: 99.5693 cm^3
• Polarizability: 38.49662 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.19
• LOG S: -1.68
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 7