[(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[4-(ethylamino)pyrimidin-2-yl]pyrrolidin-3-yl]methanol

• ChemBase ID: 458750
• Molecular Formular: C18H31N5O2
• Molecular Mass: 349.47104
• Monoisotopic Mass: 349.24777526
• SMILES: c1(N2C[C@H]([C@H](C2)CO)CN2C[C@@H](O[C@@H](C2)C)C)nc(ccn1)NCC
• Canonical SMILES: CCNc1ccnc(n1)N1C[C@H]([C@H](C1)CO)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C18H31N5O2/c1-4-19-17-5-6-20-18(21-17)23-10-15(16(11-23)12-24)9-22-7-13(2)25-14(3)8-22/h5-6,13-16,24H,4,7-12H2,1-3H3,(H,19,20,21)/t13-,14+,15-,16-/m1/s1
• InChIKey: JRYRVFLVAQFBMH-QKPAOTATSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[4-(ethylamino)pyrimidin-2-yl]pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[4-(ethylamino)pyrimidin-2-yl]pyrrolidin-3-yl]methanol
• Synonyms: {(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-[4-(ethylamino)pyrimidin-2-yl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417327
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.29195
• LogD (pH = 7.4): 0.33754748
• Log P: 0.9295044
• Molar Refractivity: 102.1357 cm^3
• Polarizability: 37.985924 Å^3
• Polar Surface Area: 73.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.03
• LOG S: -2.47
• Polar Surface Area: 73.75 Å^2
• Rotatable Bonds: 6