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

• ChemBase ID: 562748
• Molecular Formular: C14H21N5S
• Molecular Mass: 291.41504
• Monoisotopic Mass: 291.1517667
• SMILES: n1c(scc1CNc1nc(nc(c1)C(C)C)N)C(C)C
• Canonical SMILES: Nc1nc(NCc2csc(n2)C(C)C)cc(n1)C(C)C
• InChI: InChI=1S/C14H21N5S/c1-8(2)11-5-12(19-14(15)18-11)16-6-10-7-20-13(17-10)9(3)4/h5,7-9H,6H2,1-4H3,(H3,15,16,18,19)
• InChIKey: UEFOZUXWHXTULX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.965626
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3996813
• LogD (pH = 7.4): 2.66442
• Log P: 3.173048
• Molar Refractivity: 84.6098 cm^3
• Polarizability: 30.92134 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.29
• LOG S: -3.74
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 5