4-(2-{2-[2-(thiophen-2-yl)pyrimidin-5-yl]-1H-imidazol-1-yl}ethyl)morpholine

• ChemBase ID: 398932
• Molecular Formular: C17H19N5OS
• Molecular Mass: 341.43066
• Monoisotopic Mass: 341.13103125
• SMILES: c1(n(ccn1)CCN1CCOCC1)c1cnc(nc1)c1sccc1
• Canonical SMILES: O1CCN(CC1)CCn1ccnc1c1cnc(nc1)c1cccs1
• InChI: InChI=1S/C17H19N5OS/c1-2-15(24-11-1)16-19-12-14(13-20-16)17-18-3-4-22(17)6-5-21-7-9-23-10-8-21/h1-4,11-13H,5-10H2
• InChIKey: FIGINFSEYROTQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{2-[2-(thiophen-2-yl)pyrimidin-5-yl]-1H-imidazol-1-yl}ethyl)morpholine
• IUPAC Traditional name: 4-(2-{2-[2-(thiophen-2-yl)pyrimidin-5-yl]imidazol-1-yl}ethyl)morpholine
• Synonyms: 4-(2-{2-[2-(2-thienyl)pyrimidin-5-yl]-1H-imidazol-1-yl}ethyl)morpholine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 0.96
• LOG S: -1.5
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5

JChem

• LogD (pH = 5.5): 0.21354195
• LogD (pH = 7.4): 1.7410352
• Log P: 1.8769724
• Molar Refractivity: 115.07 cm^3
• Polarizability: 37.032974 Å^3
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0