5-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepane-1-carbonyl}-4-methylpyrimidin-2-amine

• ChemBase ID: 765671
• Molecular Formular: C21H28FN5O
• Molecular Mass: 385.4783232
• Monoisotopic Mass: 385.22778876
• SMILES: C(=O)(c1c(nc(nc1)N)C)N1CC(N(Cc2ccc(F)cc2)CCC1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1C(C)C)C(=O)c1cnc(nc1C)N
• InChI: InChI=1S/C21H28FN5O/c1-14(2)19-13-27(20(28)18-11-24-21(23)25-15(18)3)10-4-9-26(19)12-16-5-7-17(22)8-6-16/h5-8,11,14,19H,4,9-10,12-13H2,1-3H3,(H2,23,24,25)
• InChIKey: GKDDARSCFVLVSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepane-1-carbonyl}-4-methylpyrimidin-2-amine
• IUPAC Traditional name: 5-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepane-1-carbonyl}-4-methylpyrimidin-2-amine
• Synonyms: 5-{[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-4-methylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.992529
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.029746946
• LogD (pH = 7.4): 1.7316966
• Log P: 2.4072828
• Molar Refractivity: 109.9909 cm^3
• Polarizability: 40.907032 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.19
• LOG S: -3.88
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4