[(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]pyrrolidin-3-yl]methanol

• ChemBase ID: 644247
• Molecular Formular: C18H32N6O
• Molecular Mass: 348.48628
• Monoisotopic Mass: 348.26375967
• SMILES: c1(N2C[C@H]([C@H](C2)CO)CN2CCN(CC2)CC)nc(cc(n1)C)NC
• Canonical SMILES: CCN1CCN(CC1)C[C@@H]1CN(C[C@@H]1CO)c1nc(C)cc(n1)NC
• InChI: InChI=1S/C18H32N6O/c1-4-22-5-7-23(8-6-22)10-15-11-24(12-16(15)13-25)18-20-14(2)9-17(19-3)21-18/h9,15-16,25H,4-8,10-13H2,1-3H3,(H,19,20,21)/t15-,16-/m1/s1
• InChIKey: IARGWABBJPMDSL-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]pyrrolidin-3-yl]methanol
• Synonyms: {(3R*,4R*)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417327
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.3955803
• LogD (pH = 7.4): -1.4235302
• Log P: 0.29334456
• Molar Refractivity: 104.8652 cm^3
• Polarizability: 38.73381 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.23
• LOG S: -1.78
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 6