2-(2-methyl-1,3-thiazol-4-yl)-5-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyrimidin-4-ol

• ChemBase ID: 687413
• Molecular Formular: C16H15N5O2S2
• Molecular Mass: 373.4526
• Monoisotopic Mass: 373.06671675
• SMILES: C(=O)(N1C(c2nccs2)CCC1)c1c(nc(c2nc(sc2)C)nc1)O
• Canonical SMILES: Cc1scc(n1)c1ncc(c(n1)O)C(=O)N1CCCC1c1nccs1
• InChI: InChI=1S/C16H15N5O2S2/c1-9-19-11(8-25-9)13-18-7-10(14(22)20-13)16(23)21-5-2-3-12(21)15-17-4-6-24-15/h4,6-8,12H,2-3,5H2,1H3,(H,18,20,22)
• InChIKey: GUXBBOHFGHTYFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1,3-thiazol-4-yl)-5-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyrimidin-4-ol
• IUPAC Traditional name: 2-(2-methyl-1,3-thiazol-4-yl)-5-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyrimidin-4-ol
• Synonyms: 2-(2-methyl-1,3-thiazol-4-yl)-5-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]carbonyl}pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.576031
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.849141
• LogD (pH = 7.4): 2.8490293
• Log P: 2.8493128
• Molar Refractivity: 105.011 cm^3
• Polarizability: 35.93381 Å^3
• Polar Surface Area: 92.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.31
• LOG S: -3.5
• Polar Surface Area: 92.1 Å^2
• Rotatable Bonds: 3