2-[(6-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}pyrimidin-4-yl)amino]ethan-1-ol

• ChemBase ID: 706802
• Molecular Formular: C21H30FN5O
• Molecular Mass: 387.4942032
• Monoisotopic Mass: 387.24343883
• SMILES: N1(C(CN(c2cc(ncn2)NCCO)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: OCCNc1ncnc(c1)N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H30FN5O/c1-16(2)19-14-27(21-12-20(23-8-11-28)24-15-25-21)10-3-9-26(19)13-17-4-6-18(22)7-5-17/h4-7,12,15-16,19,28H,3,8-11,13-14H2,1-2H3,(H,23,24,25)
• InChIKey: NOKVZHWKRZVZQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}pyrimidin-4-yl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(6-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}pyrimidin-4-yl)amino]ethanol
• Synonyms: 2-({6-[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]-4-pyrimidinyl}amino)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.58568
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.81380725
• LogD (pH = 7.4): 1.7321792
• Log P: 3.207695
• Molar Refractivity: 113.4229 cm^3
• Polarizability: 41.732998 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: 4
• H Donor: 2
• Log P: 3.96
• LOG S: -4.4
• Polar Surface Area: 64.52 Å^2
• Rotatable Bonds: 7