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

• ChemBase ID: 695737
• Molecular Formular: C17H29N5O3
• Molecular Mass: 351.44386
• Monoisotopic Mass: 351.22703981
• SMILES: N1(c2cc(N3CCOCC3)ncn2)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)c1ncnc(c1)N1CCOCC1)C
• InChI: InChI=1S/C17H29N5O3/c1-20(2-5-23)9-14-10-22(11-15(14)12-24)17-8-16(18-13-19-17)21-3-6-25-7-4-21/h8,13-15,23-24H,2-7,9-12H2,1H3/t14-,15-/m1/s1
• InChIKey: GKHLISXWAUFELU-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.195683
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -4.932892
• LogD (pH = 7.4): -2.2099152
• Log P: -0.39961836
• Molar Refractivity: 99.4441 cm^3
• Polarizability: 36.788788 Å^3
• Polar Surface Area: 85.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.37
• LOG S: 0.41
• Polar Surface Area: 85.19 Å^2
• Rotatable Bonds: 7