4-(1-{2-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-3-yl)pyrimidine

• ChemBase ID: 511675
• Molecular Formular: C16H17N5S
• Molecular Mass: 311.40468
• Monoisotopic Mass: 311.12046657
• SMILES: c1(c2c(nc(n1)C)ccs2)N1CC(c2ncncc2)CCC1
• Canonical SMILES: Cc1nc(N2CCCC(C2)c2ccncn2)c2c(n1)ccs2
• InChI: InChI=1S/C16H17N5S/c1-11-19-14-5-8-22-15(14)16(20-11)21-7-2-3-12(9-21)13-4-6-17-10-18-13/h4-6,8,10,12H,2-3,7,9H2,1H3
• InChIKey: XLWNZCZHOXBBQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1092765
• LogD (pH = 7.4): 3.1799216
• Log P: 3.1809015
• Molar Refractivity: 87.9549 cm^3
• Polarizability: 33.814907 Å^3
• Polar Surface Area: 54.8 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: 1.87
• LOG S: -4.56
• Polar Surface Area: 54.8 Å^2
• Rotatable Bonds: 2