6-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-4-methyl-1,3-benzothiazol-2-amine

• ChemBase ID: 373681
• Molecular Formular: C16H17N5OS
• Molecular Mass: 327.40408
• Monoisotopic Mass: 327.11538119
• SMILES: n1c(sc2c1c(cc(C(=O)N1Cc3n(cnc3)CCC1)c2)C)N
• Canonical SMILES: Nc1nc2c(s1)cc(cc2C)C(=O)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C16H17N5OS/c1-10-5-11(6-13-14(10)19-16(17)23-13)15(22)20-3-2-4-21-9-18-7-12(21)8-20/h5-7,9H,2-4,8H2,1H3,(H2,17,19)
• InChIKey: YCCKPFABIXKPNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-4-methyl-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-4-methyl-1,3-benzothiazol-2-amine
• Synonyms: 6-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-ylcarbonyl)-4-methyl-1,3-benzothiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.790302
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9115315
• LogD (pH = 7.4): 1.385442
• Log P: 1.4183247
• Molar Refractivity: 90.4534 cm^3
• Polarizability: 34.396214 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.12
• LOG S: -3.0
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 1