3-[4-(6-amino-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)piperazin-1-yl]propan-1-ol

• ChemBase ID: 598303
• Molecular Formular: C19H27N5OS
• Molecular Mass: 373.51558
• Monoisotopic Mass: 373.19363151
• SMILES: n1c(N2CCN(CC2)CCCO)cc(nc1SCc1ccc(cc1)C)N
• Canonical SMILES: OCCCN1CCN(CC1)c1cc(N)nc(n1)SCc1ccc(cc1)C
• InChI: InChI=1S/C19H27N5OS/c1-15-3-5-16(6-4-15)14-26-19-21-17(20)13-18(22-19)24-10-8-23(9-11-24)7-2-12-25/h3-6,13,25H,2,7-12,14H2,1H3,(H2,20,21,22)
• InChIKey: UPFKTZRCKMRJMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(6-amino-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)piperazin-1-yl]propan-1-ol
• IUPAC Traditional name: 3-[4-(6-amino-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)piperazin-1-yl]propan-1-ol
• Synonyms: 3-(4-{6-amino-2-[(4-methylbenzyl)thio]pyrimidin-4-yl}piperazin-1-yl)propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.933372
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.021942869
• LogD (pH = 7.4): 2.6646066
• Log P: 3.1758654
• Molar Refractivity: 112.094 cm^3
• Polarizability: 41.393272 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.85
• LOG S: -3.35
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 7