2-({[(3R,4R)-1-(5,6-dimethylpyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(ethyl)amino)ethan-1-ol

• ChemBase ID: 500074
• Molecular Formular: C16H28N4O2
• Molecular Mass: 308.41912
• Monoisotopic Mass: 308.22122616
• SMILES: N1(c2c(c(ncn2)C)C)C[C@H]([C@H](C1)CO)CN(CCO)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)c1ncnc(c1C)C)CC
• InChI: InChI=1S/C16H28N4O2/c1-4-19(5-6-21)7-14-8-20(9-15(14)10-22)16-12(2)13(3)17-11-18-16/h11,14-15,21-22H,4-10H2,1-3H3/t14-,15-/m1/s1
• InChIKey: HIOSOIOYGSUCCF-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(3R,4R)-1-(5,6-dimethylpyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(ethyl)amino)ethan-1-ol
• IUPAC Traditional name: 2-({[(3R,4R)-1-(5,6-dimethylpyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(ethyl)amino)ethanol
• Synonyms: 2-[{[(3R*,4R*)-1-(5,6-dimethyl-4-pyrimidinyl)-4-(hydroxymethyl)-3-pyrrolidinyl]methyl}(ethyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.19546
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.7022457
• LogD (pH = 7.4): -1.861012
• Log P: 0.11798022
• Molar Refractivity: 90.0088 cm^3
• Polarizability: 33.662106 Å^3
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.03
• LOG S: -0.47
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 7