1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]piperidin-4-amine

• ChemBase ID: 549243
• Molecular Formular: C18H25N7S
• Molecular Mass: 371.503
• Monoisotopic Mass: 371.18921484
• SMILES: c12c(sc(c2C)C)ncnc1N1CCC(NC(c2nc([nH]n2)C)C)CC1
• Canonical SMILES: Cc1[nH]nc(n1)C(NC1CCN(CC1)c1ncnc2c1c(C)c(s2)C)C
• InChI: InChI=1S/C18H25N7S/c1-10-12(3)26-18-15(10)17(19-9-20-18)25-7-5-14(6-8-25)21-11(2)16-22-13(4)23-24-16/h9,11,14,21H,5-8H2,1-4H3,(H,22,23,24)
• InChIKey: WONUEUPWDMZTFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]piperidin-4-amine
• IUPAC Traditional name: 1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]piperidin-4-amine
• Synonyms: 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.04066
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.4415044
• LogD (pH = 7.4): 3.0539203
• Log P: 3.247074
• Molar Refractivity: 106.9304 cm^3
• Polarizability: 39.686016 Å^3
• Polar Surface Area: 82.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.81
• LOG S: -2.45
• Polar Surface Area: 82.62 Å^2
• Rotatable Bonds: 4