N4-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N2,N2,N4,5,6-pentamethylpyrimidine-2,4-diamine

• ChemBase ID: 619835
• Molecular Formular: C16H24N6
• Molecular Mass: 300.40196
• Monoisotopic Mass: 300.2062448
• SMILES: n1c(c(c(nc1N(C)C)C)C)N(Cc1c2c(n[nH]1)CCC2)C
• Canonical SMILES: CN(c1nc(nc(c1C)C)N(C)C)Cc1[nH]nc2c1CCC2
• InChI: InChI=1S/C16H24N6/c1-10-11(2)17-16(21(3)4)18-15(10)22(5)9-14-12-7-6-8-13(12)19-20-14/h6-9H2,1-5H3,(H,19,20)
• InChIKey: QUZAKKFQIJIIKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N2,N2,N4,5,6-pentamethylpyrimidine-2,4-diamine
• IUPAC Traditional name: N4-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N2,N2,N4,5,6-pentamethylpyrimidine-2,4-diamine
• Synonyms: N~2~,N~2~,N~4~,5,6-pentamethyl-N~4~-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.662833
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3645527
• LogD (pH = 7.4): 2.6920986
• Log P: 3.014118
• Molar Refractivity: 92.1066 cm^3
• Polarizability: 32.746716 Å^3
• Polar Surface Area: 60.94 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: 2.87
• LOG S: -3.84
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 4