4-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]morpholine-2-carboxamide

• ChemBase ID: 487766
• Molecular Formular: C13H21N5O2S
• Molecular Mass: 311.40314
• Monoisotopic Mass: 311.14159594
• SMILES: n1c(N2CC(C(=O)N)OCC2)cc(nc1SCCCC)N
• Canonical SMILES: CCCCSc1nc(cc(n1)N)N1CCOC(C1)C(=O)N
• InChI: InChI=1S/C13H21N5O2S/c1-2-3-6-21-13-16-10(14)7-11(17-13)18-4-5-20-9(8-18)12(15)19/h7,9H,2-6,8H2,1H3,(H2,15,19)(H2,14,16,17)
• InChIKey: KZKSEAUSJOCQEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]morpholine-2-carboxamide
• IUPAC Traditional name: 4-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]morpholine-2-carboxamide
• Synonyms: 4-[6-amino-2-(butylthio)pyrimidin-4-yl]morpholine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.906112
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.026040317
• LogD (pH = 7.4): 1.3708112
• Log P: 1.7093892
• Molar Refractivity: 85.8326 cm^3
• Polarizability: 31.683449 Å^3
• Polar Surface Area: 107.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.16
• LOG S: -2.46
• Polar Surface Area: 107.36 Å^2
• Rotatable Bonds: 6