N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-tert-butyl-4-hydroxypyrimidine-5-carboxamide

• ChemBase ID: 833093
• Molecular Formular: C15H21N5O2S
• Molecular Mass: 335.42454
• Monoisotopic Mass: 335.14159594
• SMILES: n1c(c(C(=O)NCCCc2nc(sc2)N)cnc1C(C)(C)C)O
• Canonical SMILES: Nc1scc(n1)CCCNC(=O)c1cnc(nc1O)C(C)(C)C
• InChI: InChI=1S/C15H21N5O2S/c1-15(2,3)13-18-7-10(12(22)20-13)11(21)17-6-4-5-9-8-23-14(16)19-9/h7-8H,4-6H2,1-3H3,(H2,16,19)(H,17,21)(H,18,20,22)
• InChIKey: QTMWRCIZQCUATO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-tert-butyl-4-hydroxypyrimidine-5-carboxamide
• IUPAC Traditional name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-tert-butyl-4-hydroxypyrimidine-5-carboxamide
• Synonyms: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-tert-butyl-4-hydroxypyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.889571
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.1188905
• LogD (pH = 7.4): 3.1807678
• Log P: 3.1817646
• Molar Refractivity: 90.2455 cm^3
• Polarizability: 33.375824 Å^3
• Polar Surface Area: 114.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.43
• LOG S: -2.87
• Polar Surface Area: 114.02 Å^2
• Rotatable Bonds: 6