2,N4-dimethyl-N4-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]pyrimidine-4,6-diamine

• ChemBase ID: 558632
• Molecular Formular: C12H18N6
• Molecular Mass: 246.31152
• Monoisotopic Mass: 246.15929461
• SMILES: c1(nc(nc(c1)N)C)N(CCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCN(c1cc(N)nc(n1)C)C
• InChI: InChI=1S/C12H18N6/c1-9-15-11(13)6-12(16-9)17(2)5-4-10-7-14-18(3)8-10/h6-8H,4-5H2,1-3H3,(H2,13,15,16)
• InChIKey: UVSCUJCAKIXKEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,N4-dimethyl-N4-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]pyrimidine-4,6-diamine
• IUPAC Traditional name: 2,N4-dimethyl-N4-[2-(1-methylpyrazol-4-yl)ethyl]pyrimidine-4,6-diamine
• Synonyms: N,2-dimethyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]pyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.74565357
• LogD (pH = 7.4): 0.60063744
• Log P: 1.5720315
• Molar Refractivity: 85.3737 cm^3
• Polarizability: 26.193426 Å^3
• Polar Surface Area: 72.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.89
• LOG S: -1.48
• Polar Surface Area: 72.86 Å^2
• Rotatable Bonds: 4