4-(2,6-dimethylpyridin-3-yl)-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidin-2-amine

• ChemBase ID: 390603
• Molecular Formular: C19H17N7S
• Molecular Mass: 375.45018
• Monoisotopic Mass: 375.12661458
• SMILES: n1c(scc1CNc1nc(c2c(nc(cc2)C)C)ccn1)c1ncccn1
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)NCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C19H17N7S/c1-12-4-5-15(13(2)24-12)16-6-9-22-19(26-16)23-10-14-11-27-18(25-14)17-20-7-3-8-21-17/h3-9,11H,10H2,1-2H3,(H,22,23,26)
• InChIKey: ZQYDUALFBPUIKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,6-dimethylpyridin-3-yl)-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidin-2-amine
• IUPAC Traditional name: 4-(2,6-dimethylpyridin-3-yl)-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidin-2-amine
• Synonyms: 4-(2,6-dimethylpyridin-3-yl)-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.882757
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.1908956
• LogD (pH = 7.4): 2.6719284
• Log P: 2.6833777
• Molar Refractivity: 125.992 cm^3
• Polarizability: 40.30755 Å^3
• Polar Surface Area: 89.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.22
• LOG S: -3.83
• Polar Surface Area: 89.37 Å^2
• Rotatable Bonds: 5