1-[4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carbonyl]piperidine-3-carbonitrile

• ChemBase ID: 769577
• Molecular Formular: C15H15N5O2S
• Molecular Mass: 329.3769
• Monoisotopic Mass: 329.09464575
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)N2CC(C#N)CCC2)cn1)O
• Canonical SMILES: N#CC1CCCN(C1)C(=O)c1cnc(nc1O)c1csc(n1)C
• InChI: InChI=1S/C15H15N5O2S/c1-9-18-12(8-23-9)13-17-6-11(14(21)19-13)15(22)20-4-2-3-10(5-16)7-20/h6,8,10H,2-4,7H2,1H3,(H,17,19,21)
• InChIKey: NMWXFHOPWCFLRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carbonyl]piperidine-3-carbonitrile
• IUPAC Traditional name: 1-[4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carbonyl]piperidine-3-carbonitrile
• Synonyms: 1-{[4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidin-5-yl]carbonyl}piperidine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.58413
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.0113137
• LogD (pH = 7.4): 2.011041
• Log P: 2.011317
• Molar Refractivity: 95.7839 cm^3
• Polarizability: 32.066887 Å^3
• Polar Surface Area: 103.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.71
• LOG S: -2.57
• Polar Surface Area: 103.0 Å^2
• Rotatable Bonds: 2