5-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-N-phenylpyrimidin-2-amine

• ChemBase ID: 428585
• Molecular Formular: C18H18N6O
• Molecular Mass: 334.37512
• Monoisotopic Mass: 334.15420923
• SMILES: N1(C(=O)c2cnc(nc2)Nc2ccccc2)Cc2n(cnc2)CCC1
• Canonical SMILES: O=C(N1CCCn2c(C1)cnc2)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C18H18N6O/c25-17(23-7-4-8-24-13-19-11-16(24)12-23)14-9-20-18(21-10-14)22-15-5-2-1-3-6-15/h1-3,5-6,9-11,13H,4,7-8,12H2,(H,20,21,22)
• InChIKey: BLWQDPCYEADYHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-N-phenylpyrimidin-2-amine
• IUPAC Traditional name: 5-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-N-phenylpyrimidin-2-amine
• Synonyms: 5-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-ylcarbonyl)-N-phenylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.80804
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.62945217
• LogD (pH = 7.4): 1.0720853
• Log P: 1.1045548
• Molar Refractivity: 95.2643 cm^3
• Polarizability: 35.157158 Å^3
• Polar Surface Area: 75.94 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: -0.31
• LOG S: -2.68
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 3