[(3R,4R)-1-{[2-(ethylamino)pyrimidin-5-yl]methyl}-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl]methanol

• ChemBase ID: 313880
• Molecular Formular: C19H33N5O2
• Molecular Mass: 363.49762
• Monoisotopic Mass: 363.26342532
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO)Cc1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)CN1C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO
• InChI: InChI=1S/C19H33N5O2/c1-2-20-19-21-7-16(8-22-19)9-24-11-17(18(12-24)14-26)10-23-5-3-15(13-25)4-6-23/h7-8,15,17-18,25-26H,2-6,9-14H2,1H3,(H,20,21,22)/t17-,18-/m1/s1
• InChIKey: MJQQUTFNBZKHLB-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-{[2-(ethylamino)pyrimidin-5-yl]methyl}-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-{[2-(ethylamino)pyrimidin-5-yl]methyl}-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl]methanol
• Synonyms: ((3R*,4R*)-1-{[2-(ethylamino)pyrimidin-5-yl]methyl}-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.085536
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -5.334954
• LogD (pH = 7.4): -3.0103767
• Log P: -0.6675895
• Molar Refractivity: 106.5665 cm^3
• Polarizability: 40.136265 Å^3
• Polar Surface Area: 84.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.67
• LOG S: -0.27
• Polar Surface Area: 84.75 Å^2
• Rotatable Bonds: 8