4-(6-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridazin-3-yl)thiomorpholine

• ChemBase ID: 576759
• Molecular Formular: C16H17N5S
• Molecular Mass: 311.40468
• Monoisotopic Mass: 311.12046657
• SMILES: c12c(ccn1C)c(c1nnc(N3CCSCC3)cc1)ccn2
• Canonical SMILES: Cn1ccc2c1nccc2c1ccc(nn1)N1CCSCC1
• InChI: InChI=1S/C16H17N5S/c1-20-7-5-13-12(4-6-17-16(13)20)14-2-3-15(19-18-14)21-8-10-22-11-9-21/h2-7H,8-11H2,1H3
• InChIKey: AFQCEVCFZSQEJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridazin-3-yl)thiomorpholine
• IUPAC Traditional name: 4-(6-{1-methylpyrrolo[2,3-b]pyridin-4-yl}pyridazin-3-yl)thiomorpholine
• Synonyms: 1-methyl-4-(6-thiomorpholin-4-ylpyridazin-3-yl)-1H-pyrrolo[2,3-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3380635
• LogD (pH = 7.4): 2.344682
• Log P: 2.3447669
• Molar Refractivity: 92.4097 cm^3
• Polarizability: 35.767056 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.99
• LOG S: -3.17
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 2