N-[4-(azepan-1-yl)butyl]-6-(methoxymethyl)pyrimidin-4-amine

• ChemBase ID: 518758
• Molecular Formular: C16H28N4O
• Molecular Mass: 292.41972
• Monoisotopic Mass: 292.22631154
• SMILES: n1c(cc(nc1)COC)NCCCCN1CCCCCC1
• Canonical SMILES: COCc1ncnc(c1)NCCCCN1CCCCCC1
• InChI: InChI=1S/C16H28N4O/c1-21-13-15-12-16(19-14-18-15)17-8-4-7-11-20-9-5-2-3-6-10-20/h12,14H,2-11,13H2,1H3,(H,17,18,19)
• InChIKey: FYCCBDQNPFCDEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(azepan-1-yl)butyl]-6-(methoxymethyl)pyrimidin-4-amine
• IUPAC Traditional name: N-[4-(azepan-1-yl)butyl]-6-(methoxymethyl)pyrimidin-4-amine
• Synonyms: N-(4-azepan-1-ylbutyl)-6-(methoxymethyl)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5311401
• LogD (pH = 7.4): -0.85346377
• Log P: 1.9651215
• Molar Refractivity: 88.5466 cm^3
• Polarizability: 33.25717 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.67
• LOG S: -1.93
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 8