4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)-N-(piperidin-4-ylmethyl)pyrimidine-5-carboxamide

• ChemBase ID: 776907
• Molecular Formular: C15H19N5O2S
• Molecular Mass: 333.40866
• Monoisotopic Mass: 333.12594587
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)NCC2CCNCC2)cn1)O
• Canonical SMILES: Cc1scc(n1)c1ncc(c(n1)O)C(=O)NCC1CCNCC1
• InChI: InChI=1S/C15H19N5O2S/c1-9-19-12(8-23-9)13-17-7-11(15(22)20-13)14(21)18-6-10-2-4-16-5-3-10/h7-8,10,16H,2-6H2,1H3,(H,18,21)(H,17,20,22)
• InChIKey: SOPOGJFKVXKQAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)-N-(piperidin-4-ylmethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)-N-(piperidin-4-ylmethyl)pyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)-N-(piperidin-4-ylmethyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.703629
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.6976775
• LogD (pH = 7.4): -0.9110758
• Log P: 1.2472849
• Molar Refractivity: 98.6544 cm^3
• Polarizability: 33.71253 Å^3
• Polar Surface Area: 100.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.66
• LOG S: -2.19
• Polar Surface Area: 100.03 Å^2
• Rotatable Bonds: 4