N4-methyl-N2-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidine-2,4-diamine

• ChemBase ID: 347317
• Molecular Formular: C13H13N7S
• Molecular Mass: 299.35422
• Monoisotopic Mass: 299.09531445
• SMILES: n1c(scc1CNc1nc(ccn1)NC)c1ncccn1
• Canonical SMILES: CNc1ccnc(n1)NCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C13H13N7S/c1-14-10-3-6-17-13(20-10)18-7-9-8-21-12(19-9)11-15-4-2-5-16-11/h2-6,8H,7H2,1H3,(H2,14,17,18,20)
• InChIKey: HFNQIKLCQVOBHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-methyl-N2-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-methyl-N2-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidine-2,4-diamine
• Synonyms: N~4~-methyl-N~2~-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.108417
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.42683175
• LogD (pH = 7.4): 1.453102
• Log P: 1.6546096
• Molar Refractivity: 104.709 cm^3
• Polarizability: 29.752926 Å^3
• Polar Surface Area: 88.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.03
• LOG S: -2.27
• Polar Surface Area: 88.51 Å^2
• Rotatable Bonds: 5