[(3R,4R)-4-(morpholin-4-ylmethyl)-1-[5-(propan-2-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methanol

• ChemBase ID: 511122
• Molecular Formular: C17H28N4O2
• Molecular Mass: 320.42982
• Monoisotopic Mass: 320.22122616
• SMILES: N1(c2c(C(C)C)cncn2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)c1ncncc1C(C)C
• InChI: InChI=1S/C17H28N4O2/c1-13(2)16-7-18-12-19-17(16)21-9-14(15(10-21)11-22)8-20-3-5-23-6-4-20/h7,12-15,22H,3-6,8-11H2,1-2H3/t14-,15-/m1/s1
• InChIKey: SQIAMBATFTVBFT-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-(morpholin-4-ylmethyl)-1-[5-(propan-2-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-(5-isopropylpyrimidin-4-yl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-1-(5-isopropylpyrimidin-4-yl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417403
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.9357744
• LogD (pH = 7.4): 0.6347166
• Log P: 0.8329914
• Molar Refractivity: 92.6005 cm^3
• Polarizability: 34.924076 Å^3
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.08
• LOG S: -0.46
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 5