6-(propan-2-yl)-N4-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}pyrimidine-2,4-diamine

• ChemBase ID: 694283
• Molecular Formular: C16H19N7S
• Molecular Mass: 341.43396
• Monoisotopic Mass: 341.14226464
• SMILES: c1(nc(cs1)CCNc1nc(nc(c1)C(C)C)N)c1ncccn1
• Canonical SMILES: Nc1nc(NCCc2csc(n2)c2ncccn2)cc(n1)C(C)C
• InChI: InChI=1S/C16H19N7S/c1-10(2)12-8-13(23-16(17)22-12)18-7-4-11-9-24-15(21-11)14-19-5-3-6-20-14/h3,5-6,8-10H,4,7H2,1-2H3,(H3,17,18,22,23)
• InChIKey: HGICXGNZGHNEBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(propan-2-yl)-N4-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}pyrimidine-2,4-diamine
• IUPAC Traditional name: 6-isopropyl-N4-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}pyrimidine-2,4-diamine
• Synonyms: 6-isopropyl-N~4~-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.998264
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.1302822
• LogD (pH = 7.4): 2.3527884
• Log P: 2.8944235
• Molar Refractivity: 117.7079 cm^3
• Polarizability: 35.097668 Å^3
• Polar Surface Area: 102.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.93
• LOG S: -3.29
• Polar Surface Area: 102.5 Å^2
• Rotatable Bonds: 6