6-[(4-chlorophenyl)amino]-1-(2-methylprop-2-en-1-yl)-1H,4H,5H,8H-imidazo[4,5-e][1,3]diazepine-4,8-dione

• ChemBase ID: 318829
• Molecular Formular: C16H14ClN5O2
• Molecular Mass: 343.76766
• Monoisotopic Mass: 343.08360239
• SMILES: c12c(ncn2CC(=C)C)c(=O)[nH]c(nc1=O)Nc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Nc1[nH]c(=O)c2c(c(=O)n1)n(cn2)CC(=C)C
• InChI: InChI=1S/C16H14ClN5O2/c1-9(2)7-22-8-18-12-13(22)15(24)21-16(20-14(12)23)19-11-5-3-10(17)4-6-11/h3-6,8H,1,7H2,2H3,(H2,19,20,21,23,24)
• InChIKey: WCXZGMVLQPYGRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(4-chlorophenyl)amino]-1-(2-methylprop-2-en-1-yl)-1H,4H,5H,8H-imidazo[4,5-e][1,3]diazepine-4,8-dione
• IUPAC Traditional name: 6-[(4-chlorophenyl)amino]-1-(2-methylprop-2-en-1-yl)-5H-imidazo[4,5-e][1,3]diazepine-4,8-dione
• Synonyms: 6-[(4-chlorophenyl)amino]-1-(2-methyl-2-propen-1-yl)imidazo[4,5-e][1,3]diazepine-4,8(1H,5H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.115032
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1399083
• LogD (pH = 7.4): 2.1326644
• Log P: 2.1400018
• Molar Refractivity: 91.4761 cm^3
• Polarizability: 33.501408 Å^3
• Polar Surface Area: 88.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.88
• LOG S: -3.31
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 4