N-{2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase ID: 643625
• Molecular Formular: C18H19N5OS
• Molecular Mass: 353.44136
• Monoisotopic Mass: 353.13103125
• SMILES: n1c(scc1CCNC(=O)c1cnc(nc1)c1ccncc1)C(C)C
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)NCCc1csc(n1)C(C)C
• InChI: InChI=1S/C18H19N5OS/c1-12(2)18-23-15(11-25-18)5-8-20-17(24)14-9-21-16(22-10-14)13-3-6-19-7-4-13/h3-4,6-7,9-12H,5,8H2,1-2H3,(H,20,24)
• InChIKey: DSNNWMBIVSSALM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[2-(2-isopropyl-1,3-thiazol-4-yl)ethyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• Synonyms: N-[2-(2-isopropyl-1,3-thiazol-4-yl)ethyl]-2-(4-pyridinyl)-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.03
• Polar Surface Area: 80.66 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 1.47

JChem

• Molar Refractivity: 107.5919 cm^3
• Polarizability: 37.256554 Å^3
• Polar Surface Area: 80.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.138607
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2279465
• LogD (pH = 7.4): 2.2310562
• Log P: 2.2310967