1-{3-[ethyl(methyl)amino]propyl}-4-(6-hydroxypyrimidin-4-yl)-1,4-diazepan-6-ol

• ChemBase ID: 725609
• Molecular Formular: C15H27N5O2
• Molecular Mass: 309.40718
• Monoisotopic Mass: 309.21647513
• SMILES: N1(c2cc(ncn2)O)CC(CN(CC1)CCCN(CC)C)O
• Canonical SMILES: CCN(CCCN1CCN(CC(C1)O)c1ncnc(c1)O)C
• InChI: InChI=1S/C15H27N5O2/c1-3-18(2)5-4-6-19-7-8-20(11-13(21)10-19)14-9-15(22)17-12-16-14/h9,12-13,21H,3-8,10-11H2,1-2H3,(H,16,17,22)
• InChIKey: FLYSXVKPNFMYJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[ethyl(methyl)amino]propyl}-4-(6-hydroxypyrimidin-4-yl)-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-{3-[ethyl(methyl)amino]propyl}-4-(6-hydroxypyrimidin-4-yl)-1,4-diazepan-6-ol
• Synonyms: 1-{3-[ethyl(methyl)amino]propyl}-4-(6-hydroxypyrimidin-4-yl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.158024
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.8969753
• LogD (pH = 7.4): -1.8967478
• Log P: 0.6953259
• Molar Refractivity: 89.4045 cm^3
• Polarizability: 33.491375 Å^3
• Polar Surface Area: 75.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.7
• LOG S: 0.15
• Polar Surface Area: 75.96 Å^2
• Rotatable Bonds: 6