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

• ChemBase ID: 744913
• Molecular Formular: C16H16N6OS
• Molecular Mass: 340.40284
• Monoisotopic Mass: 340.11063016
• SMILES: c1(nc(cs1)CNC(=O)c1cnc(nc1)c1ccncc1)N(C)C
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)NCc1csc(n1)N(C)C
• InChI: InChI=1S/C16H16N6OS/c1-22(2)16-21-13(10-24-16)9-20-15(23)12-7-18-14(19-8-12)11-3-5-17-6-4-11/h3-8,10H,9H2,1-2H3,(H,20,23)
• InChIKey: JGRKOKVEDBZVHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.931284
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5345339
• LogD (pH = 7.4): 1.536873
• Log P: 1.5369041
• Molar Refractivity: 103.1523 cm^3
• Polarizability: 34.80398 Å^3
• Polar Surface Area: 83.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.1
• LOG S: -3.08
• Polar Surface Area: 83.9 Å^2
• Rotatable Bonds: 5