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

• ChemBase ID: 661438
• Molecular Formular: C17H31N7O2
• Molecular Mass: 365.47374
• Monoisotopic Mass: 365.25392327
• SMILES: n1c(N2C[C@H]([C@H](C2)CO)CN2CCN(CC2)C)cc(nc1N)NCCO
• Canonical SMILES: OCCNc1nc(N)nc(c1)N1C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• InChI: InChI=1S/C17H31N7O2/c1-22-3-5-23(6-4-22)9-13-10-24(11-14(13)12-26)16-8-15(19-2-7-25)20-17(18)21-16/h8,13-14,25-26H,2-7,9-12H2,1H3,(H3,18,19,20,21)/t13-,14-/m1/s1
• InChIKey: CNTGKPIGNYUPNQ-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-amino-6-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]pyrimidin-4-yl}amino)ethan-1-ol
• IUPAC Traditional name: 2-({2-amino-6-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]pyrimidin-4-yl}amino)ethanol
• Synonyms: 2-[(2-amino-6-{(3R*,4R*)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl}pyrimidin-4-yl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.186492
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): -5.3440356
• LogD (pH = 7.4): -2.4245825
• Log P: -1.119404
• Molar Refractivity: 106.8313 cm^3
• Polarizability: 38.753113 Å^3
• Polar Surface Area: 114.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: -0.88
• LOG S: -0.1
• Polar Surface Area: 114.01 Å^2
• Rotatable Bonds: 7