N2-(1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-N1-(pyridin-3-yl)ethane-1,2-diamine

• ChemBase ID: 480992
• Molecular Formular: C19H24N6S
• Molecular Mass: 368.49906
• Monoisotopic Mass: 368.1783158
• SMILES: c12c(N3CCC(CC3)NCCNc3cnccc3)ncnc1sc(c2)C
• Canonical SMILES: Cc1sc2c(c1)c(ncn2)N1CCC(CC1)NCCNc1cccnc1
• InChI: InChI=1S/C19H24N6S/c1-14-11-17-18(23-13-24-19(17)26-14)25-9-4-15(5-10-25)21-7-8-22-16-3-2-6-20-12-16/h2-3,6,11-13,15,21-22H,4-5,7-10H2,1H3
• InChIKey: RXNZDTJWOUIVTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-(1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-N1-(pyridin-3-yl)ethane-1,2-diamine
• IUPAC Traditional name: N2-(1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-N1-(pyridin-3-yl)ethane-1,2-diamine
• Synonyms: N-[1-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-N'-pyridin-3-ylethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1046183
• LogD (pH = 7.4): 0.15688609
• Log P: 2.3421693
• Molar Refractivity: 108.0957 cm^3
• Polarizability: 40.47488 Å^3
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.97
• LOG S: -1.71
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 6