3-(furan-2-yl)-1-(3-{5-methyl-2-[(pyridin-2-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)propan-1-one

• ChemBase ID: 482316
• Molecular Formular: C23H26N4O2S
• Molecular Mass: 422.54314
• Monoisotopic Mass: 422.17764709
• SMILES: N1(C(=O)CCc2occc2)CC(c2nc(ncc2C)SCc2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc(ncc1C)SCc1ccccn1)CCc1ccco1
• InChI: InChI=1S/C23H26N4O2S/c1-17-14-25-23(30-16-19-7-2-3-11-24-19)26-22(17)18-6-4-12-27(15-18)21(28)10-9-20-8-5-13-29-20/h2-3,5,7-8,11,13-14,18H,4,6,9-10,12,15-16H2,1H3
• InChIKey: FKCAVHDNGZPPNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)-1-(3-{5-methyl-2-[(pyridin-2-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)propan-1-one
• IUPAC Traditional name: 3-(furan-2-yl)-1-(3-{5-methyl-2-[(pyridin-2-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)propan-1-one
• Synonyms: 4-{1-[3-(2-furyl)propanoyl]-3-piperidinyl}-5-methyl-2-[(2-pyridinylmethyl)thio]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.307341
• LogD (pH = 7.4): 3.3308356
• Log P: 3.331144
• Molar Refractivity: 118.8523 cm^3
• Polarizability: 45.5859 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.08
• LOG S: -5.95
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 7