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

• ChemBase ID: 368605
• Molecular Formular: C21H27FN4O2
• Molecular Mass: 386.4630832
• Monoisotopic Mass: 386.21180434
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N1CC(N(Cc2ccc(F)cc2)CCC1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1C(C)C)C(=O)c1cnc([nH]c1=O)C
• InChI: InChI=1S/C21H27FN4O2/c1-14(2)19-13-26(21(28)18-11-23-15(3)24-20(18)27)10-4-9-25(19)12-16-5-7-17(22)8-6-16/h5-8,11,14,19H,4,9-10,12-13H2,1-3H3,(H,23,24,27)
• InChIKey: LLWJZCZPVJSIJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.082563
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8925271
• LogD (pH = 7.4): 0.87184966
• Log P: 1.4768592
• Molar Refractivity: 106.1985 cm^3
• Polarizability: 40.593098 Å^3
• Polar Surface Area: 65.01 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: 1.52
• LOG S: -3.32
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4