N-ethyl-5-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}pyrimidin-2-amine

• ChemBase ID: 353983
• Molecular Formular: C18H24N4OS
• Molecular Mass: 344.47436
• Monoisotopic Mass: 344.16708241
• SMILES: C(=O)(N1C(CCc2sccc2)CCCC1)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCCCC1CCc1cccs1
• InChI: InChI=1S/C18H24N4OS/c1-2-19-18-20-12-14(13-21-18)17(23)22-10-4-3-6-15(22)8-9-16-7-5-11-24-16/h5,7,11-13,15H,2-4,6,8-10H2,1H3,(H,19,20,21)
• InChIKey: SZKXNRUNWGFFQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-5-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}pyrimidin-2-amine
• IUPAC Traditional name: N-ethyl-5-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}pyrimidin-2-amine
• Synonyms: N-ethyl-5-({2-[2-(2-thienyl)ethyl]-1-piperidinyl}carbonyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.319209
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1367304
• LogD (pH = 7.4): 3.1368165
• Log P: 3.1368175
• Molar Refractivity: 99.3072 cm^3
• Polarizability: 36.61472 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.16
• LOG S: -3.56
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6