2-({6-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]pyrimidin-4-yl}amino)ethan-1-ol

• ChemBase ID: 629455
• Molecular Formular: C16H27N5O3
• Molecular Mass: 337.41728
• Monoisotopic Mass: 337.21138975
• SMILES: N1(c2cc(ncn2)NCCO)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OCCNc1ncnc(c1)N1C[C@H]([C@H](C1)CO)CN1CCOCC1
• InChI: InChI=1S/C16H27N5O3/c22-4-1-17-15-7-16(19-12-18-15)21-9-13(14(10-21)11-23)8-20-2-5-24-6-3-20/h7,12-14,22-23H,1-6,8-11H2,(H,17,18,19)/t13-,14-/m1/s1
• InChIKey: NWLYDOHBMXVYIF-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({6-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]pyrimidin-4-yl}amino)ethan-1-ol
• IUPAC Traditional name: 2-({6-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]pyrimidin-4-yl}amino)ethanol
• Synonyms: 2-({6-[(3R*,4R*)-3-(hydroxymethyl)-4-(4-morpholinylmethyl)-1-pyrrolidinyl]-4-pyrimidinyl}amino)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.192412
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -3.9787164
• LogD (pH = 7.4): -1.3752391
• Log P: -1.0348841
• Molar Refractivity: 95.2093 cm^3
• Polarizability: 34.955986 Å^3
• Polar Surface Area: 93.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.71
• LOG S: -0.05
• Polar Surface Area: 93.98 Å^2
• Rotatable Bonds: 7