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

• ChemBase ID: 369564
• Molecular Formular: C13H18N6S
• Molecular Mass: 290.38722
• Monoisotopic Mass: 290.13136561
• SMILES: c1(nc(cs1)CNc1nc(ncc1C)N)N1CCCC1
• Canonical SMILES: Nc1ncc(c(n1)NCc1csc(n1)N1CCCC1)C
• InChI: InChI=1S/C13H18N6S/c1-9-6-16-12(14)18-11(9)15-7-10-8-20-13(17-10)19-4-2-3-5-19/h6,8H,2-5,7H2,1H3,(H3,14,15,16,18)
• InChIKey: ZJHNWFGTKJJTKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N4-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}pyrimidine-2,4-diamine
• IUPAC Traditional name: 5-methyl-N4-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}pyrimidine-2,4-diamine
• Synonyms: 5-methyl-N~4~-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.589937
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.8779736
• LogD (pH = 7.4): 1.9543
• Log P: 2.1430817
• Molar Refractivity: 83.6589 cm^3
• Polarizability: 29.59368 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.17
• LOG S: -3.25
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 4