2-methyl-6-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-3-yl)pyrimidin-4-ol

• ChemBase ID: 439723
• Molecular Formular: C17H21N3O3S
• Molecular Mass: 347.43194
• Monoisotopic Mass: 347.13036255
• SMILES: c1(C(=O)N2CC(c3nc(nc(c3)O)C)CCC2)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCCC(C1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C17H21N3O3S/c1-11-18-14(8-16(21)19-11)12-4-3-7-20(9-12)17(22)15-6-5-13(23-15)10-24-2/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H,18,19,21)
• InChIKey: NGDOUHZPDQWKAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-3-yl)pyrimidin-4-ol
• IUPAC Traditional name: 2-methyl-6-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-3-yl)pyrimidin-4-ol
• Synonyms: 2-methyl-6-(1-{5-[(methylthio)methyl]-2-furoyl}-3-piperidinyl)-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.997149
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3232803
• LogD (pH = 7.4): 2.3232808
• Log P: 2.3232915
• Molar Refractivity: 94.6645 cm^3
• Polarizability: 35.470806 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.25
• LOG S: -3.26
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 4