1-[(3-methylpyridin-2-yl)methyl]-6-[(1-phenylethyl)amino]-1H,4H,5H,8H-imidazo[4,5-e][1,3]diazepine-4,8-dione

• ChemBase ID: 633397
• Molecular Formular: C21H20N6O2
• Molecular Mass: 388.4225
• Monoisotopic Mass: 388.16477391
• SMILES: c12c(ncn2Cc2ncccc2C)c(=O)[nH]c(nc1=O)NC(c1ccccc1)C
• Canonical SMILES: CC(c1ccccc1)Nc1[nH]c(=O)c2c(c(=O)n1)n(cn2)Cc1ncccc1C
• InChI: InChI=1S/C21H20N6O2/c1-13-7-6-10-22-16(13)11-27-12-23-17-18(27)20(29)26-21(25-19(17)28)24-14(2)15-8-4-3-5-9-15/h3-10,12,14H,11H2,1-2H3,(H2,24,25,26,28,29)
• InChIKey: HKPTXTKMBGEWDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methylpyridin-2-yl)methyl]-6-[(1-phenylethyl)amino]-1H,4H,5H,8H-imidazo[4,5-e][1,3]diazepine-4,8-dione
• IUPAC Traditional name: 1-[(3-methylpyridin-2-yl)methyl]-6-[(1-phenylethyl)amino]-5H-imidazo[4,5-e][1,3]diazepine-4,8-dione
• Synonyms: 1-[(3-methyl-2-pyridinyl)methyl]-6-[(1-phenylethyl)amino]imidazo[4,5-e][1,3]diazepine-4,8(1H,5H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.682097
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6686753
• LogD (pH = 7.4): 1.8917408
• Log P: 1.8976197
• Molar Refractivity: 107.6743 cm^3
• Polarizability: 40.371574 Å^3
• Polar Surface Area: 101.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.41
• LOG S: -1.08
• Polar Surface Area: 105.56 Å^2
• Rotatable Bonds: 5