N-[3-(1,3-benzoxazol-2-yl)propyl]-4-hydroxy-2-(thiophen-2-yl)pyrimidine-5-carboxamide

• ChemBase ID: 686394
• Molecular Formular: C19H16N4O3S
• Molecular Mass: 380.42034
• Monoisotopic Mass: 380.09431139
• SMILES: n1c(c(C(=O)NCCCc2nc3c(o2)cccc3)cnc1c1sccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccs1)NCCCc1nc2c(o1)cccc2
• InChI: InChI=1S/C19H16N4O3S/c24-18(12-11-21-17(23-19(12)25)15-7-4-10-27-15)20-9-3-8-16-22-13-5-1-2-6-14(13)26-16/h1-2,4-7,10-11H,3,8-9H2,(H,20,24)(H,21,23,25)
• InChIKey: CJNLWEAVMZBTGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1,3-benzoxazol-2-yl)propyl]-4-hydroxy-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[3-(1,3-benzoxazol-2-yl)propyl]-4-hydroxy-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• Synonyms: N-[3-(1,3-benzoxazol-2-yl)propyl]-4-hydroxy-2-(2-thienyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.677092
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.8877313
• LogD (pH = 7.4): 3.8875124
• Log P: 3.8877354
• Molar Refractivity: 111.3519 cm^3
• Polarizability: 39.55836 Å^3
• Polar Surface Area: 101.14 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: 3.03
• LOG S: -4.56
• Polar Surface Area: 101.14 Å^2
• Rotatable Bonds: 6