1-(2-{[2-(thiophen-2-yl)ethyl]amino}pyrimidin-4-yl)piperidin-4-ol

• ChemBase ID: 459955
• Molecular Formular: C15H20N4OS
• Molecular Mass: 304.4105
• Monoisotopic Mass: 304.13578228
• SMILES: n1c(N2CCC(CC2)O)ccnc1NCCc1sccc1
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)NCCc1cccs1
• InChI: InChI=1S/C15H20N4OS/c20-12-5-9-19(10-6-12)14-4-8-17-15(18-14)16-7-3-13-2-1-11-21-13/h1-2,4,8,11-12,20H,3,5-7,9-10H2,(H,16,17,18)
• InChIKey: MVYMSPZAJRWPSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[2-(thiophen-2-yl)ethyl]amino}pyrimidin-4-yl)piperidin-4-ol
• IUPAC Traditional name: 1-(2-{[2-(thiophen-2-yl)ethyl]amino}pyrimidin-4-yl)piperidin-4-ol
• Synonyms: 1-(2-{[2-(2-thienyl)ethyl]amino}pyrimidin-4-yl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.092119
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8999177
• LogD (pH = 7.4): 1.9736754
• Log P: 2.1478763
• Molar Refractivity: 87.6964 cm^3
• Polarizability: 31.778797 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.25
• LOG S: -3.35
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 5