N-{3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propyl}pyrimidin-4-amine

• ChemBase ID: 570716
• Molecular Formular: C13H22N4O
• Molecular Mass: 250.33998
• Monoisotopic Mass: 250.17936134
• SMILES: N1(C[C@H](O[C@H](C1)C)C)CCCNc1ncncc1
• Canonical SMILES: C[C@@H]1CN(CCCNc2ccncn2)C[C@@H](O1)C
• InChI: InChI=1S/C13H22N4O/c1-11-8-17(9-12(2)18-11)7-3-5-15-13-4-6-14-10-16-13/h4,6,10-12H,3,5,7-9H2,1-2H3,(H,14,15,16)/t11-,12+
• InChIKey: ZSULTZWFURWMBX-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propyl}pyrimidin-4-amine
• IUPAC Traditional name: N-{3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propyl}pyrimidin-4-amine
• Synonyms: N-{3-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]propyl}pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4904053
• LogD (pH = 7.4): 0.3839073
• Log P: 0.81022495
• Molar Refractivity: 74.0262 cm^3
• Polarizability: 27.737974 Å^3
• Polar Surface Area: 50.28 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: 1.31
• LOG S: -0.2
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 5