[(2S,4R)-1-methyl-4-{[1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-yl]amino}pyrrolidin-2-yl]methanol

• ChemBase ID: 341338
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: n1c(N2CCC(N[C@@H]3C[C@H](N(C3)C)CO)CC2)cc(nc1c1ccccc1)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC1CCN(CC1)c1cc(C)nc(n1)c1ccccc1
• InChI: InChI=1S/C22H31N5O/c1-16-12-21(25-22(23-16)17-6-4-3-5-7-17)27-10-8-18(9-11-27)24-19-13-20(15-28)26(2)14-19/h3-7,12,18-20,24,28H,8-11,13-15H2,1-2H3/t19-,20+/m1/s1
• InChIKey: GIMOBRJHZLQRNJ-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,4R)-1-methyl-4-{[1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-yl]amino}pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S,4R)-1-methyl-4-{[1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-yl]amino}pyrrolidin-2-yl]methanol
• Synonyms: ((2S,4R)-1-methyl-4-{[1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-yl]amino}pyrrolidin-2-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.110346
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.3641057
• LogD (pH = 7.4): -0.010797391
• Log P: 2.38365
• Molar Refractivity: 124.1716 cm^3
• Polarizability: 44.19823 Å^3
• Polar Surface Area: 64.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.22
• LOG S: -2.87
• Polar Surface Area: 64.52 Å^2
• Rotatable Bonds: 5