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

• ChemBase ID: 841965
• Molecular Formular: C15H26N4O
• Molecular Mass: 278.39314
• Monoisotopic Mass: 278.21066147
• SMILES: N1(c2c(C(C)C)cncn2)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)c1ncncc1C(C)C
• InChI: InChI=1S/C15H26N4O/c1-11(2)14-5-16-10-17-15(14)19-7-12(6-18(3)4)13(8-19)9-20/h5,10-13,20H,6-9H2,1-4H3/t12-,13-/m1/s1
• InChIKey: GCQMNKJDWUSBPI-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417404
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4057562
• LogD (pH = 7.4): -0.8575414
• Log P: 1.0514919
• Molar Refractivity: 83.526 cm^3
• Polarizability: 31.26952 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.31
• LOG S: -0.49
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 5