ethyl 2-{methyl[5-({[(3R)-oxolan-3-yl]amino}methyl)pyrimidin-2-yl]amino}acetate

• ChemBase ID: 826830
• Molecular Formular: C14H22N4O3
• Molecular Mass: 294.34948
• Monoisotopic Mass: 294.16919058
• SMILES: c1(ncc(cn1)CN[C@@H]1CCOC1)N(CC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CN(c1ncc(cn1)CN[C@H]1COCC1)C
• InChI: InChI=1S/C14H22N4O3/c1-3-21-13(19)9-18(2)14-16-7-11(8-17-14)6-15-12-4-5-20-10-12/h7-8,12,15H,3-6,9-10H2,1-2H3/t12-/m1/s1
• InChIKey: OEKKORSRUMPHLZ-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{methyl[5-({[(3R)-oxolan-3-yl]amino}methyl)pyrimidin-2-yl]amino}acetate
• IUPAC Traditional name: ethyl 2-[methyl(5-{[(3R)-oxolan-3-ylamino]methyl}pyrimidin-2-yl)amino]acetate
• Synonyms: ethyl [methyl(5-{[(3R)-tetrahydrofuran-3-ylamino]methyl}pyrimidin-2-yl)amino]acetate

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.4385483
• LogD (pH = 7.4): -0.7331216
• Log P: 0.27682585
• Molar Refractivity: 79.5573 cm^3
• Polarizability: 30.377554 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 8
• H Acceptors: 6
• H Donor: 1
• Log P: 0.27
• LOG S: -0.57