1-[(4-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}thiophen-2-yl)methyl]piperazine

• ChemBase ID: 782708
• Molecular Formular: C17H20N4S
• Molecular Mass: 312.4325
• Monoisotopic Mass: 312.14086766
• SMILES: c12c(ccn1C)c(c1cc(sc1)CN1CCNCC1)ccn2
• Canonical SMILES: Cn1ccc2c1nccc2c1csc(c1)CN1CCNCC1
• InChI: InChI=1S/C17H20N4S/c1-20-7-3-16-15(2-4-19-17(16)20)13-10-14(22-12-13)11-21-8-5-18-6-9-21/h2-4,7,10,12,18H,5-6,8-9,11H2,1H3
• InChIKey: GOSHZQVYBRBCPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}thiophen-2-yl)methyl]piperazine
• IUPAC Traditional name: 1-[(4-{1-methylpyrrolo[2,3-b]pyridin-4-yl}thiophen-2-yl)methyl]piperazine
• Synonyms: 1-methyl-4-[5-(1-piperazinylmethyl)-3-thienyl]-1H-pyrrolo[2,3-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8703812
• LogD (pH = 7.4): 0.49678245
• Log P: 2.4110487
• Molar Refractivity: 91.1611 cm^3
• Polarizability: 36.91314 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.9
• LOG S: -2.95
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 3