2-{6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methylpyrimidin-4-yl}ethan-1-amine

• ChemBase ID: 722455
• Molecular Formular: C13H22N4O
• Molecular Mass: 250.33998
• Monoisotopic Mass: 250.17936134
• SMILES: c1(nc(nc(c1)CCN)C)N1[C@H](COC)CCC1
• Canonical SMILES: COC[C@@H]1CCCN1c1cc(CCN)nc(n1)C
• InChI: InChI=1S/C13H22N4O/c1-10-15-11(5-6-14)8-13(16-10)17-7-3-4-12(17)9-18-2/h8,12H,3-7,9,14H2,1-2H3/t12-/m0/s1
• InChIKey: ODRWFVXEPRBGEZ-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methylpyrimidin-4-yl}ethan-1-amine
• IUPAC Traditional name: 2-{6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methylpyrimidin-4-yl}ethanamine
• Synonyms: (2-{6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methylpyrimidin-4-yl}ethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1519508
• LogD (pH = 7.4): -0.9568509
• Log P: 1.1822351
• Molar Refractivity: 72.9941 cm^3
• Polarizability: 27.582829 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: -0.38
• LOG S: 0.31
• Polar Surface Area: 64.27 Å^2
• Rotatable Bonds: 5