2-({6-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyrimidin-4-yl}amino)ethan-1-ol

• ChemBase ID: 734594
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1)c1cc(ncn1)NCCO
• Canonical SMILES: OCCNc1ncnc(c1)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C21H27N5O/c27-11-8-22-18-12-19(24-14-23-18)26-13-17(15-4-2-1-3-5-15)21-20(26)16-6-9-25(21)10-7-16/h1-5,12,14,16-17,20-21,27H,6-11,13H2,(H,22,23,24)/t17-,20-,21-/m1/s1
• InChIKey: XKPYKEAAVGWMPI-DUXKGJEZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({6-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pyrimidin-4-yl}amino)ethan-1-ol
• IUPAC Traditional name: 2-({6-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pyrimidin-4-yl}amino)ethanol
• Synonyms: 2-({6-[(2R*,3S*,6R*)-3-phenyl-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]-4-pyrimidinyl}amino)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.585678
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9181169
• LogD (pH = 7.4): 0.59907824
• Log P: 2.0663488
• Molar Refractivity: 109.3123 cm^3
• Polarizability: 40.54082 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: 4
• H Donor: 2
• Log P: 3.21
• LOG S: -3.6
• Polar Surface Area: 64.52 Å^2
• Rotatable Bonds: 5