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

• ChemBase ID: 761432
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: n1c(c(C(=O)NCCCc2c(onc2C)C)cnc1c1cnccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccnc1)NCCCc1c(C)noc1C
• InChI: InChI=1S/C18H19N5O3/c1-11-14(12(2)26-23-11)6-4-8-20-17(24)15-10-21-16(22-18(15)25)13-5-3-7-19-9-13/h3,5,7,9-10H,4,6,8H2,1-2H3,(H,20,24)(H,21,22,25)
• InChIKey: NRSQAORTFRPHPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.752251
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.4072819
• LogD (pH = 7.4): 2.415028
• Log P: 2.415319
• Molar Refractivity: 107.3978 cm^3
• Polarizability: 36.02923 Å^3
• Polar Surface Area: 114.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.63
• LOG S: -3.17
• Polar Surface Area: 114.03 Å^2
• Rotatable Bonds: 6