1-{6-methylthieno[2,3-d]pyrimidin-4-yl}-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperidin-4-amine

• ChemBase ID: 822791
• Molecular Formular: C19H21N7S
• Molecular Mass: 379.48194
• Monoisotopic Mass: 379.15791471
• SMILES: c12c(N3CCC(NCc4c5n(nc4)cccn5)CC3)ncnc1sc(c2)C
• Canonical SMILES: Cc1sc2c(c1)c(ncn2)N1CCC(CC1)NCc1cnn2c1nccc2
• InChI: InChI=1S/C19H21N7S/c1-13-9-16-18(22-12-23-19(16)27-13)25-7-3-15(4-8-25)21-10-14-11-24-26-6-2-5-20-17(14)26/h2,5-6,9,11-12,15,21H,3-4,7-8,10H2,1H3
• InChIKey: FVBZRETURPDFHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-methylthieno[2,3-d]pyrimidin-4-yl}-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperidin-4-amine
• IUPAC Traditional name: 1-{6-methylthieno[2,3-d]pyrimidin-4-yl}-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperidin-4-amine
• Synonyms: 1-(6-methylthieno[2,3-d]pyrimidin-4-yl)-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.3986082
• LogD (pH = 7.4): 1.013362
• Log P: 2.6895425
• Molar Refractivity: 118.298 cm^3
• Polarizability: 40.450985 Å^3
• Polar Surface Area: 71.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.6
• LOG S: -3.44
• Polar Surface Area: 71.24 Å^2
• Rotatable Bonds: 4