N-(2,3-dihydro-1-benzofuran-3-yl)-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine

• ChemBase ID: 698793
• Molecular Formular: C20H22N4OS
• Molecular Mass: 366.47988
• Monoisotopic Mass: 366.15143234
• SMILES: c1(c2c(nc(n1)C)scc2)N1CCC(NC2c3c(OC2)cccc3)CC1
• Canonical SMILES: Cc1nc(N2CCC(CC2)NC2COc3c2cccc3)c2c(n1)scc2
• InChI: InChI=1S/C20H22N4OS/c1-13-21-19(16-8-11-26-20(16)22-13)24-9-6-14(7-10-24)23-17-12-25-18-5-3-2-4-15(17)18/h2-5,8,11,14,17,23H,6-7,9-10,12H2,1H3
• InChIKey: APMCBQZJXKNKDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1-benzofuran-3-yl)-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC Traditional name: N-(2,3-dihydro-1-benzofuran-3-yl)-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• Synonyms: N-(2,3-dihydro-1-benzofuran-3-yl)-1-(2-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.44265354
• LogD (pH = 7.4): 2.120164
• Log P: 3.639852
• Molar Refractivity: 104.3149 cm^3
• Polarizability: 40.17976 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.74
• LOG S: -3.2
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 3