2-{4-[4-(propan-2-yl)pyrimidin-2-yl]morpholin-2-yl}ethan-1-amine

• ChemBase ID: 330567
• Molecular Formular: C13H22N4O
• Molecular Mass: 250.33998
• Monoisotopic Mass: 250.17936134
• SMILES: c1(nc(ccn1)C(C)C)N1CC(OCC1)CCN
• Canonical SMILES: NCCC1OCCN(C1)c1nccc(n1)C(C)C
• InChI: InChI=1S/C13H22N4O/c1-10(2)12-4-6-15-13(16-12)17-7-8-18-11(9-17)3-5-14/h4,6,10-11H,3,5,7-9,14H2,1-2H3
• InChIKey: JGCCNVNFZHWMCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-(propan-2-yl)pyrimidin-2-yl]morpholin-2-yl}ethan-1-amine
• IUPAC Traditional name: 2-[4-(4-isopropylpyrimidin-2-yl)morpholin-2-yl]ethanamine
• Synonyms: 2-[4-(4-isopropylpyrimidin-2-yl)morpholin-2-yl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7161155
• LogD (pH = 7.4): -1.2381135
• Log P: 1.3157002
• Molar Refractivity: 72.4497 cm^3
• Polarizability: 27.663195 Å^3
• Polar Surface Area: 64.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.41
• LOG S: -1.28
• Polar Surface Area: 64.27 Å^2
• Rotatable Bonds: 4