5-methyl-4-[4-(pyrimidin-2-yloxy)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase ID: 565027
• Molecular Formular: C17H17N5O3S
• Molecular Mass: 371.41358
• Monoisotopic Mass: 371.10521043
• SMILES: c12c(c(sc1ncnc2N1CCC(Oc2ncccn2)CC1)C(=O)O)C
• Canonical SMILES: OC(=O)c1sc2c(c1C)c(ncn2)N1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C17H17N5O3S/c1-10-12-14(20-9-21-15(12)26-13(10)16(23)24)22-7-3-11(4-8-22)25-17-18-5-2-6-19-17/h2,5-6,9,11H,3-4,7-8H2,1H3,(H,23,24)
• InChIKey: VIIVFUXYZPSHCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-[4-(pyrimidin-2-yloxy)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 5-methyl-4-[4-(pyrimidin-2-yloxy)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylic acid
• Synonyms: 5-methyl-4-[4-(pyrimidin-2-yloxy)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3610764
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 0.38466173
• LogD (pH = 7.4): -0.7466251
• Log P: 2.2455504
• Molar Refractivity: 97.4331 cm^3
• Polarizability: 36.359592 Å^3
• Polar Surface Area: 101.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.58
• LOG S: -4.11
• Polar Surface Area: 101.33 Å^2
• Rotatable Bonds: 4