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

• ChemBase ID: 751475
• Molecular Formular: C15H18N6S
• Molecular Mass: 314.40862
• Monoisotopic Mass: 314.13136561
• SMILES: n1c(c(cnc1NCc1c(c2sccc2)[nH]nc1)C)N(C)C
• Canonical SMILES: CN(c1nc(NCc2cn[nH]c2c2cccs2)ncc1C)C
• InChI: InChI=1S/C15H18N6S/c1-10-7-16-15(19-14(10)21(2)3)17-8-11-9-18-20-13(11)12-5-4-6-22-12/h4-7,9H,8H2,1-3H3,(H,18,20)(H,16,17,19)
• InChIKey: UDXQEHFKFAABTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.563229
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6352773
• LogD (pH = 7.4): 2.670813
• Log P: 2.790254
• Molar Refractivity: 92.849 cm^3
• Polarizability: 34.103542 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: 3.16
• LOG S: -4.19
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 5