4,5-dimethyl-6-[4-(thiomorpholin-4-yl)piperidin-1-yl]pyrimidin-2-amine

• ChemBase ID: 318933
• Molecular Formular: C15H25N5S
• Molecular Mass: 307.4575
• Monoisotopic Mass: 307.18306683
• SMILES: c1(nc(nc(c1C)C)N)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: Nc1nc(N2CCC(CC2)N2CCSCC2)c(c(n1)C)C
• InChI: InChI=1S/C15H25N5S/c1-11-12(2)17-15(16)18-14(11)20-5-3-13(4-6-20)19-7-9-21-10-8-19/h13H,3-10H2,1-2H3,(H2,16,17,18)
• InChIKey: JEQGACULQAUKBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethyl-6-[4-(thiomorpholin-4-yl)piperidin-1-yl]pyrimidin-2-amine
• IUPAC Traditional name: 4,5-dimethyl-6-[4-(thiomorpholin-4-yl)piperidin-1-yl]pyrimidin-2-amine
• Synonyms: 4,5-dimethyl-6-(4-thiomorpholin-4-ylpiperidin-1-yl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.80586
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.0860395
• LogD (pH = 7.4): -0.13438678
• Log P: 1.6348534
• Molar Refractivity: 92.5547 cm^3
• Polarizability: 34.046352 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.98
• LOG S: -2.24
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 2