N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

• ChemBase ID: 647923
• Molecular Formular: C17H19N5O2S2
• Molecular Mass: 389.49506
• Monoisotopic Mass: 389.09801687
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)NCCCc2nc(c(s2)C)C)cn1)O
• Canonical SMILES: Cc1scc(n1)c1ncc(c(n1)O)C(=O)NCCCc1sc(c(n1)C)C
• InChI: InChI=1S/C17H19N5O2S2/c1-9-10(2)26-14(20-9)5-4-6-18-16(23)12-7-19-15(22-17(12)24)13-8-25-11(3)21-13/h7-8H,4-6H2,1-3H3,(H,18,23)(H,19,22,24)
• InChIKey: WBEWBWWIAQXIPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide
• Synonyms: N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.594434
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.4019003
• LogD (pH = 7.4): 3.4028666
• Log P: 3.403152
• Molar Refractivity: 111.9302 cm^3
• Polarizability: 38.317303 Å^3
• Polar Surface Area: 100.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.51
• LOG S: -4.18
• Polar Surface Area: 100.89 Å^2
• Rotatable Bonds: 6