4-{[(4-methylpyrimidin-2-yl)amino]methyl}azepan-4-ol

• ChemBase ID: 439634
• Molecular Formular: C12H20N4O
• Molecular Mass: 236.3134
• Monoisotopic Mass: 236.16371128
• SMILES: c1(nc(ccn1)C)NCC1(CCNCCC1)O
• Canonical SMILES: Cc1ccnc(n1)NCC1(O)CCNCCC1
• InChI: InChI=1S/C12H20N4O/c1-10-3-7-14-11(16-10)15-9-12(17)4-2-6-13-8-5-12/h3,7,13,17H,2,4-6,8-9H2,1H3,(H,14,15,16)
• InChIKey: GXUYFJCRWKBTQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(4-methylpyrimidin-2-yl)amino]methyl}azepan-4-ol
• IUPAC Traditional name: 4-{[(4-methylpyrimidin-2-yl)amino]methyl}azepan-4-ol
• Synonyms: 4-{[(4-methyl-2-pyrimidinyl)amino]methyl}-4-azepanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1944
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.5229013
• LogD (pH = 7.4): -2.8771544
• Log P: -0.27254266
• Molar Refractivity: 68.4365 cm^3
• Polarizability: 25.753225 Å^3
• Polar Surface Area: 70.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.33
• LOG S: -0.2
• Polar Surface Area: 70.07 Å^2
• Rotatable Bonds: 3