2-(pyridin-4-yl)-5-[2-(thiophen-2-yl)azetidine-1-carbonyl]pyrimidine

• ChemBase ID: 390685
• Molecular Formular: C17H14N4OS
• Molecular Mass: 322.38426
• Monoisotopic Mass: 322.08883209
• SMILES: N1(C(=O)c2cnc(nc2)c2ccncc2)C(c2sccc2)CC1
• Canonical SMILES: O=C(N1CCC1c1cccs1)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C17H14N4OS/c22-17(21-8-5-14(21)15-2-1-9-23-15)13-10-19-16(20-11-13)12-3-6-18-7-4-12/h1-4,6-7,9-11,14H,5,8H2
• InChIKey: AROSREYVESURFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-4-yl)-5-[2-(thiophen-2-yl)azetidine-1-carbonyl]pyrimidine
• IUPAC Traditional name: 2-(pyridin-4-yl)-5-[2-(thiophen-2-yl)azetidine-1-carbonyl]pyrimidine
• Synonyms: 2-(4-pyridinyl)-5-{[2-(2-thienyl)-1-azetidinyl]carbonyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0083787
• LogD (pH = 7.4): 2.0102956
• Log P: 2.0103202
• Molar Refractivity: 98.9174 cm^3
• Polarizability: 33.79957 Å^3
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.49
• LOG S: -1.97
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 3