N2,N2-dimethyl-6-[({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1,3,5-triazine-2,4-diamine

• ChemBase ID: 632464
• Molecular Formular: C18H19N9
• Molecular Mass: 361.40376
• Monoisotopic Mass: 361.17634165
• SMILES: n12c(nc(cc1NCc1nc(nc(n1)N)N(C)C)c1ccccc1)ccn2
• Canonical SMILES: Nc1nc(CNc2cc(nc3n2ncc3)c2ccccc2)nc(n1)N(C)C
• InChI: InChI=1S/C18H19N9/c1-26(2)18-24-14(23-17(19)25-18)11-20-16-10-13(12-6-4-3-5-7-12)22-15-8-9-21-27(15)16/h3-10,20H,11H2,1-2H3,(H2,19,23,24,25)
• InChIKey: LKVGJEOGAWLKJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2,N2-dimethyl-6-[({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: N2,N2-dimethyl-6-[({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1,3,5-triazine-2,4-diamine
• Synonyms: N,N-dimethyl-6-{[(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl}-1,3,5-triazine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.702767
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 3.000264
• LogD (pH = 7.4): 3.015793
• Log P: 3.0159948
• Molar Refractivity: 117.5928 cm^3
• Polarizability: 39.184658 Å^3
• Polar Surface Area: 110.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.21
• LOG S: -3.32
• Polar Surface Area: 110.15 Å^2
• Rotatable Bonds: 5