N,N,4-trimethyl-5-(thiomorpholine-4-carbonyl)pyrimidin-2-amine

• ChemBase ID: 719326
• Molecular Formular: C12H18N4OS
• Molecular Mass: 266.36252
• Monoisotopic Mass: 266.12013222
• SMILES: c1(C(=O)N2CCSCC2)c(nc(nc1)N(C)C)C
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)N1CCSCC1
• InChI: InChI=1S/C12H18N4OS/c1-9-10(8-13-12(14-9)15(2)3)11(17)16-4-6-18-7-5-16/h8H,4-7H2,1-3H3
• InChIKey: WKEVGIALTXGPBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N,4-trimethyl-5-(thiomorpholine-4-carbonyl)pyrimidin-2-amine
• IUPAC Traditional name: N,N,4-trimethyl-5-(thiomorpholine-4-carbonyl)pyrimidin-2-amine
• Synonyms: N,N,4-trimethyl-5-(thiomorpholin-4-ylcarbonyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6261173
• LogD (pH = 7.4): 0.6270745
• Log P: 0.6270867
• Molar Refractivity: 75.9203 cm^3
• Polarizability: 27.682766 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.62
• LOG S: -1.67
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2