N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-2-cyclohexyl-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 763425
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: n1c(oc2c1ccc(C(=O)NCCc1nc(cc(n1)O)N)c2)C1CCCCC1
• Canonical SMILES: Nc1nc(CCNC(=O)c2ccc3c(c2)oc(n3)C2CCCCC2)nc(c1)O
• InChI: InChI=1S/C20H23N5O3/c21-16-11-18(26)25-17(24-16)8-9-22-19(27)13-6-7-14-15(10-13)28-20(23-14)12-4-2-1-3-5-12/h6-7,10-12H,1-5,8-9H2,(H,22,27)(H3,21,24,25,26)
• InChIKey: LZTLVPWRRKOAJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-2-cyclohexyl-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-2-cyclohexyl-1,3-benzoxazole-6-carboxamide
• Synonyms: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-2-cyclohexyl-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.070358
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.3017132
• LogD (pH = 7.4): 3.3020291
• Log P: 3.3020422
• Molar Refractivity: 105.1364 cm^3
• Polarizability: 40.144806 Å^3
• Polar Surface Area: 127.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.89
• LOG S: -3.6
• Polar Surface Area: 127.16 Å^2
• Rotatable Bonds: 5