2-(4-{1H-pyrrolo[2,3-b]pyridin-6-yl}-1,4-diazepan-1-yl)-1,3-benzothiazole

• ChemBase ID: 380089
• Molecular Formular: C19H19N5S
• Molecular Mass: 349.45266
• Monoisotopic Mass: 349.13611663
• SMILES: c1(nc2c(s1)cccc2)N1CCN(c2nc3[nH]ccc3cc2)CCC1
• Canonical SMILES: C1CN(CCN(C1)c1nc2c(s1)cccc2)c1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C19H19N5S/c1-2-5-16-15(4-1)21-19(25-16)24-11-3-10-23(12-13-24)17-7-6-14-8-9-20-18(14)22-17/h1-2,4-9H,3,10-13H2,(H,20,22)
• InChIKey: VQASSUNRQFYWLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{1H-pyrrolo[2,3-b]pyridin-6-yl}-1,4-diazepan-1-yl)-1,3-benzothiazole
• IUPAC Traditional name: 2-(4-{1H-pyrrolo[2,3-b]pyridin-6-yl}-1,4-diazepan-1-yl)-1,3-benzothiazole
• Synonyms: 2-[4-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,4-diazepan-1-yl]-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 4.5327725
• Log P: 4.546974
• Molar Refractivity: 101.6403 cm^3
• Polarizability: 39.61774 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 15.499448
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.006748

供应商提供(Chembridge)

• Log P: 2.64
• LOG S: -5.11
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 2
• H Acceptors: 2
• H Donor: 1