2-ethyl-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrimidine-5-carboxamide

• ChemBase ID: 760019
• Molecular Formular: C18H18N4OS
• Molecular Mass: 338.42672
• Monoisotopic Mass: 338.12013222
• SMILES: n1c(scc1CN(C(=O)c1cnc(nc1)CC)C)c1ccccc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N(Cc1csc(n1)c1ccccc1)C
• InChI: InChI=1S/C18H18N4OS/c1-3-16-19-9-14(10-20-16)18(23)22(2)11-15-12-24-17(21-15)13-7-5-4-6-8-13/h4-10,12H,3,11H2,1-2H3
• InChIKey: LNFWTGODQBJUFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-ethyl-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrimidine-5-carboxamide
• Synonyms: 2-ethyl-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.972888
• LogD (pH = 7.4): 2.9730072
• Log P: 2.9730089
• Molar Refractivity: 105.2458 cm^3
• Polarizability: 36.305588 Å^3
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.04
• LOG S: -3.41
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 5