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

• ChemBase ID: 446906
• Molecular Formular: C17H17N5O2S
• Molecular Mass: 355.41418
• Monoisotopic Mass: 355.11029581
• SMILES: n1c(c(C(=O)NCCc2nc(c(s2)C)C)cnc1c1ncccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccn1)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C17H17N5O2S/c1-10-11(2)25-14(21-10)6-8-19-16(23)12-9-20-15(22-17(12)24)13-5-3-4-7-18-13/h3-5,7,9H,6,8H2,1-2H3,(H,19,23)(H,20,22,24)
• InChIKey: QMWWJLKQFPYKOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.622467
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.101691
• LogD (pH = 7.4): 3.1026385
• Log P: 3.1029065
• Molar Refractivity: 105.3692 cm^3
• Polarizability: 35.981663 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: 2.33
• LOG S: -3.78
• Polar Surface Area: 100.89 Å^2
• Rotatable Bonds: 5