4-{4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-6-methylpyrimidin-2-amine

• ChemBase ID: 406662
• Molecular Formular: C18H22FN5O
• Molecular Mass: 343.3985832
• Monoisotopic Mass: 343.18083857
• SMILES: c1(C(=O)N2CCN(Cc3c(F)cccc3)CCC2)nc(nc(c1)C)N
• Canonical SMILES: Cc1nc(N)nc(c1)C(=O)N1CCCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C18H22FN5O/c1-13-11-16(22-18(20)21-13)17(25)24-8-4-7-23(9-10-24)12-14-5-2-3-6-15(14)19/h2-3,5-6,11H,4,7-10,12H2,1H3,(H2,20,21,22)
• InChIKey: FLUIKDBSTBLNHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-6-methylpyrimidin-2-amine
• IUPAC Traditional name: 4-{4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-6-methylpyrimidin-2-amine
• Synonyms: 4-{[4-(2-fluorobenzyl)-1,4-diazepan-1-yl]carbonyl}-6-methyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.177536
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.056473933
• LogD (pH = 7.4): 1.365103
• Log P: 1.4890628
• Molar Refractivity: 96.2045 cm^3
• Polarizability: 35.402824 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.48
• LOG S: -2.94
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3