N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine

• ChemBase ID: 502741
• Molecular Formular: C18H23N5S2
• Molecular Mass: 373.53872
• Monoisotopic Mass: 373.13948776
• SMILES: c1(c2c(nc(n1)C)scc2)N1CCC(NC(c2nc(cs2)C)C)CC1
• Canonical SMILES: Cc1csc(n1)C(NC1CCN(CC1)c1nc(C)nc2c1ccs2)C
• InChI: InChI=1S/C18H23N5S2/c1-11-10-25-17(19-11)12(2)20-14-4-7-23(8-5-14)16-15-6-9-24-18(15)22-13(3)21-16/h6,9-10,12,14,20H,4-5,7-8H2,1-3H3
• InChIKey: DOOITIVTUQQPLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC Traditional name: N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• Synonyms: N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-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): 0.718057
• LogD (pH = 7.4): 2.5800133
• Log P: 3.4245365
• Molar Refractivity: 103.7713 cm^3
• Polarizability: 39.775208 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.21
• LOG S: -3.66
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 4