5-{[ethyl(oxan-4-ylmethyl)amino]methyl}pyrimidin-2-amine

• ChemBase ID: 863474
• Molecular Formular: C13H22N4O
• Molecular Mass: 250.33998
• Monoisotopic Mass: 250.17936134
• SMILES: c1(ncc(CN(CC2CCOCC2)CC)cn1)N
• Canonical SMILES: CCN(Cc1cnc(nc1)N)CC1CCOCC1
• InChI: InChI=1S/C13H22N4O/c1-2-17(9-11-3-5-18-6-4-11)10-12-7-15-13(14)16-8-12/h7-8,11H,2-6,9-10H2,1H3,(H2,14,15,16)
• InChIKey: SXUQMEYYDQLFDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[ethyl(oxan-4-ylmethyl)amino]methyl}pyrimidin-2-amine
• IUPAC Traditional name: 5-{[ethyl(oxan-4-ylmethyl)amino]methyl}pyrimidin-2-amine
• Synonyms: 5-{[ethyl(tetrahydro-2H-pyran-4-ylmethyl)amino]methyl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.580515
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.653556
• LogD (pH = 7.4): -1.1413774
• Log P: 0.61958706
• Molar Refractivity: 73.9535 cm^3
• Polarizability: 27.738646 Å^3
• Polar Surface Area: 64.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.29
• LOG S: -0.27
• Polar Surface Area: 64.27 Å^2
• Rotatable Bonds: 5