N-[(5-chlorothiophen-2-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase ID: 324673
• Molecular Formular: C15H11ClN4OS
• Molecular Mass: 330.79204
• Monoisotopic Mass: 330.03420967
• SMILES: c1(ncc(C(=O)NCc2sc(cc2)Cl)cn1)c1cnccc1
• Canonical SMILES: Clc1ccc(s1)CNC(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C15H11ClN4OS/c16-13-4-3-12(22-13)9-20-15(21)11-7-18-14(19-8-11)10-2-1-5-17-6-10/h1-8H,9H2,(H,20,21)
• InChIKey: DCNWWXAORZNDFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-chlorothiophen-2-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(5-chlorothiophen-2-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• Synonyms: N-[(5-chloro-2-thienyl)methyl]-2-pyridin-3-ylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.918938
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3718395
• LogD (pH = 7.4): 2.3800528
• Log P: 2.3801599
• Molar Refractivity: 95.4188 cm^3
• Polarizability: 32.801163 Å^3
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.29
• LOG S: -3.57
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 4