[(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(2-ethylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase ID: 702461
• Molecular Formular: C19H33N5O
• Molecular Mass: 347.49822
• Monoisotopic Mass: 347.2685107
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)CC)Cc1cnc(nc1)CC
• Canonical SMILES: CCN1CCN(CC1)C[C@@H]1CN(C[C@@H]1CO)Cc1cnc(nc1)CC
• InChI: InChI=1S/C19H33N5O/c1-3-19-20-9-16(10-21-19)11-24-13-17(18(14-24)15-25)12-23-7-5-22(4-2)6-8-23/h9-10,17-18,25H,3-8,11-15H2,1-2H3/t17-,18-/m1/s1
• InChIKey: WTWFIHVCYRHWDY-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(2-ethylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(2-ethylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol
• Synonyms: {(3R*,4S*)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(2-ethylpyrimidin-5-yl)methyl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -5.1385818
• LogD (pH = 7.4): -1.6707041
• Log P: 0.41996545
• Molar Refractivity: 103.1858 cm^3
• Polarizability: 39.825134 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.4181795
• H Acceptors: 6
• H Donor: 1

供应商提供(Chembridge)

• Log P: -1.17
• LOG S: 0.27
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 1