3-{[4-(4-methylphenyl)-5-(pyrimidin-5-yl)pyrimidin-2-yl]amino}-1λ6-thiolane-1,1-dione

• ChemBase ID: 661981
• Molecular Formular: C19H19N5O2S
• Molecular Mass: 381.45146
• Monoisotopic Mass: 381.12594587
• SMILES: S1(=O)(=O)CC(Nc2nc(c(cn2)c2cncnc2)c2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)c1nc(ncc1c1cncnc1)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C19H19N5O2S/c1-13-2-4-14(5-3-13)18-17(15-8-20-12-21-9-15)10-22-19(24-18)23-16-6-7-27(25,26)11-16/h2-5,8-10,12,16H,6-7,11H2,1H3,(H,22,23,24)
• InChIKey: KSBKQNZSMWTICG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(4-methylphenyl)-5-(pyrimidin-5-yl)pyrimidin-2-yl]amino}-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-{[4-(4-methylphenyl)-5-(pyrimidin-5-yl)pyrimidin-2-yl]amino}-1λ^6-thiolane-1,1-dione
• Synonyms: N-(1,1-dioxidotetrahydro-3-thienyl)-4-(4-methylphenyl)-5,5'-bipyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.085283
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.2475137
• LogD (pH = 7.4): 1.2515436
• Log P: 1.2515953
• Molar Refractivity: 105.019 cm^3
• Polarizability: 42.36953 Å^3
• Polar Surface Area: 97.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.71
• LOG S: -2.59
• Polar Surface Area: 97.73 Å^2
• Rotatable Bonds: 4