6-methoxy-N-(1,4-oxazepan-6-ylmethyl)pyrimidin-4-amine

• ChemBase ID: 459560
• Molecular Formular: C11H18N4O2
• Molecular Mass: 238.28622
• Monoisotopic Mass: 238.14297584
• SMILES: n1c(cc(nc1)OC)NCC1CNCCOC1
• Canonical SMILES: COc1ncnc(c1)NCC1CNCCOC1
• InChI: InChI=1S/C11H18N4O2/c1-16-11-4-10(14-8-15-11)13-6-9-5-12-2-3-17-7-9/h4,8-9,12H,2-3,5-7H2,1H3,(H,13,14,15)
• InChIKey: DJVFMWOFAOTWRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-N-(1,4-oxazepan-6-ylmethyl)pyrimidin-4-amine
• IUPAC Traditional name: 6-methoxy-N-(1,4-oxazepan-6-ylmethyl)pyrimidin-4-amine
• Synonyms: 6-methoxy-N-(1,4-oxazepan-6-ylmethyl)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.510536
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.2461448
• LogD (pH = 7.4): -2.0788147
• Log P: 0.024639355
• Molar Refractivity: 66.3626 cm^3
• Polarizability: 24.760118 Å^3
• Polar Surface Area: 68.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.29
• LOG S: -0.18
• Polar Surface Area: 68.3 Å^2
• Rotatable Bonds: 4