N2,N4-dimethyl-N2-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}pyrimidine-2,4-diamine

• ChemBase ID: 431520
• Molecular Formular: C14H16N6S
• Molecular Mass: 300.38204
• Monoisotopic Mass: 300.11571554
• SMILES: n1c(N(Cc2cc(n[nH]2)c2sccc2)C)nccc1NC
• Canonical SMILES: CNc1ccnc(n1)N(Cc1[nH]nc(c1)c1cccs1)C
• InChI: InChI=1S/C14H16N6S/c1-15-13-5-6-16-14(17-13)20(2)9-10-8-11(19-18-10)12-4-3-7-21-12/h3-8H,9H2,1-2H3,(H,18,19)(H,15,16,17)
• InChIKey: KJHYRXJVZCCSLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2,N4-dimethyl-N2-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}pyrimidine-2,4-diamine
• IUPAC Traditional name: N2,N4-dimethyl-N2-{[5-(thiophen-2-yl)-2H-pyrazol-3-yl]methyl}pyrimidine-2,4-diamine
• Synonyms: N~2~,N~4~-dimethyl-N~2~-{[3-(2-thienyl)-1H-pyrazol-5-yl]methyl}pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.683957
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4450377
• LogD (pH = 7.4): 2.5110838
• Log P: 2.662683
• Molar Refractivity: 87.4358 cm^3
• Polarizability: 32.35168 Å^3
• Polar Surface Area: 69.73 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: 3.28
• LOG S: -4.2
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 5