2-amino-7-methyl-4-[1-(pyridin-2-yl)-1H-pyrrol-2-yl]-5H,7H-thieno[3,4-b]pyridine-3-carbonitrile

• ChemBase ID: 720355
• Molecular Formular: C18H15N5S
• Molecular Mass: 333.4102
• Monoisotopic Mass: 333.10481651
• SMILES: c1(c2c3c(nc(c2C#N)N)C(SC3)C)n(c2ncccc2)ccc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cccn1c1ccccn1)CSC2C
• InChI: InChI=1S/C18H15N5S/c1-11-17-13(10-24-11)16(12(9-19)18(20)22-17)14-5-4-8-23(14)15-6-2-3-7-21-15/h2-8,11H,10H2,1H3,(H2,20,22)
• InChIKey: YDLVHLZKSDNDEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-7-methyl-4-[1-(pyridin-2-yl)-1H-pyrrol-2-yl]-5H,7H-thieno[3,4-b]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-7-methyl-4-[1-(pyridin-2-yl)pyrrol-2-yl]-5H,7H-thieno[3,4-b]pyridine-3-carbonitrile
• Synonyms: 2-amino-7-methyl-4-(1-pyridin-2-yl-1H-pyrrol-2-yl)-5,7-dihydrothieno[3,4-b]pyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.077824
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2000566
• LogD (pH = 7.4): 3.243308
• Log P: 3.2438898
• Molar Refractivity: 107.7287 cm^3
• Polarizability: 37.630177 Å^3
• Polar Surface Area: 80.52 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: 3.68
• LOG S: -5.04
• Polar Surface Area: 80.52 Å^2
• Rotatable Bonds: 2