1-{2-methylthieno[3,2-d]pyrimidin-4-yl}-4-(4H-1,2,4-triazol-4-yl)piperidine

• ChemBase ID: 576050
• Molecular Formular: C14H16N6S
• Molecular Mass: 300.38204
• Monoisotopic Mass: 300.11571554
• SMILES: c1(c2c(nc(n1)C)ccs2)N1CCC(n2cnnc2)CC1
• Canonical SMILES: Cc1nc(N2CCC(CC2)n2cnnc2)c2c(n1)ccs2
• InChI: InChI=1S/C14H16N6S/c1-10-17-12-4-7-21-13(12)14(18-10)19-5-2-11(3-6-19)20-8-15-16-9-20/h4,7-9,11H,2-3,5-6H2,1H3
• InChIKey: CGYMUSJOJBDKKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-methylthieno[3,2-d]pyrimidin-4-yl}-4-(4H-1,2,4-triazol-4-yl)piperidine
• IUPAC Traditional name: 1-{2-methylthieno[3,2-d]pyrimidin-4-yl}-4-(1,2,4-triazol-4-yl)piperidine
• Synonyms: 2-methyl-4-[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]thieno[3,2-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3238652
• LogD (pH = 7.4): 1.3952029
• Log P: 1.3961931
• Molar Refractivity: 84.6456 cm^3
• Polarizability: 31.546986 Å^3
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.13
• LOG S: -3.88
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 2