N4-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N2,N2,N4,5,6-pentamethylpyrimidine-2,4-diamine

• ChemBase ID: 430085
• Molecular Formular: C16H24N6
• Molecular Mass: 300.40196
• Monoisotopic Mass: 300.2062448
• SMILES: n1c(c(c(nc1N(C)C)C)C)N(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: CN(c1nc(nc(c1C)C)N(C)C)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C16H24N6/c1-10-11(2)17-16(21(3)4)18-15(10)22(5)9-13-8-14(20-19-13)12-6-7-12/h8,12H,6-7,9H2,1-5H3,(H,19,20)
• InChIKey: MEMKHVOYQLWGJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N2,N2,N4,5,6-pentamethylpyrimidine-2,4-diamine
• IUPAC Traditional name: N4-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N2,N2,N4,5,6-pentamethylpyrimidine-2,4-diamine
• Synonyms: N~4~-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N~2~,N~2~,N~4~,5,6-pentamethylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.068523
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2696401
• LogD (pH = 7.4): 2.5966158
• Log P: 2.9173179
• Molar Refractivity: 91.5926 cm^3
• Polarizability: 32.82473 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.03
• LOG S: -3.98
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 5