1-{[2-(benzylamino)pyrimidin-5-yl]methyl}-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

• ChemBase ID: 556256
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: c1(ncc(CN2CCC(CN3CCCC3)(CC2)O)cn1)NCc1ccccc1
• Canonical SMILES: OC1(CCN(CC1)Cc1cnc(nc1)NCc1ccccc1)CN1CCCC1
• InChI: InChI=1S/C22H31N5O/c28-22(18-27-10-4-5-11-27)8-12-26(13-9-22)17-20-15-24-21(25-16-20)23-14-19-6-2-1-3-7-19/h1-3,6-7,15-16,28H,4-5,8-14,17-18H2,(H,23,24,25)
• InChIKey: BZXHQZAGQDNKKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(benzylamino)pyrimidin-5-yl]methyl}-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• IUPAC Traditional name: 1-{[2-(benzylamino)pyrimidin-5-yl]methyl}-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• Synonyms: 1-{[2-(benzylamino)pyrimidin-5-yl]methyl}-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.152039
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.5917952
• LogD (pH = 7.4): -1.2352792
• Log P: 1.5334398
• Molar Refractivity: 115.1914 cm^3
• Polarizability: 43.586155 Å^3
• Polar Surface Area: 64.52 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: 1.81
• LOG S: -2.52
• Polar Surface Area: 64.52 Å^2
• Rotatable Bonds: 7