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

• ChemBase ID: 834817
• Molecular Formular: C17H17N5O2S
• Molecular Mass: 355.41418
• Monoisotopic Mass: 355.11029581
• SMILES: n1c(c(C(=O)NCCc2nc(c(s2)C)C)cnc1c1cnccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccnc1)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C17H17N5O2S/c1-10-11(2)25-14(21-10)5-7-19-16(23)13-9-20-15(22-17(13)24)12-4-3-6-18-8-12/h3-4,6,8-9H,5,7H2,1-2H3,(H,19,23)(H,20,22,24)
• InChIKey: PDKZSGVWXFEUCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.751812
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.706631
• LogD (pH = 7.4): 2.715488
• Log P: 2.7157934
• Molar Refractivity: 105.7412 cm^3
• Polarizability: 35.97512 Å^3
• Polar Surface Area: 100.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.34
• LOG S: -3.79
• Polar Surface Area: 100.89 Å^2
• Rotatable Bonds: 5