N4-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-6-(morpholin-4-yl)pyrimidine-2,4-diamine

• ChemBase ID: 564191
• Molecular Formular: C15H22ClN7O
• Molecular Mass: 351.83448
• Monoisotopic Mass: 351.15743604
• SMILES: n1(nc(c(c1C)Cl)C)CCNc1nc(nc(c1)N1CCOCC1)N
• Canonical SMILES: Nc1nc(NCCn2nc(c(c2C)Cl)C)cc(n1)N1CCOCC1
• InChI: InChI=1S/C15H22ClN7O/c1-10-14(16)11(2)23(21-10)4-3-18-12-9-13(20-15(17)19-12)22-5-7-24-8-6-22/h9H,3-8H2,1-2H3,(H3,17,18,19,20)
• InChIKey: QDWQDIMGMWISEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-6-(morpholin-4-yl)pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-6-(morpholin-4-yl)pyrimidine-2,4-diamine
• Synonyms: N~4~-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-6-morpholin-4-ylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.047447
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.24996491
• LogD (pH = 7.4): 1.4806174
• Log P: 1.6153892
• Molar Refractivity: 109.231 cm^3
• Polarizability: 34.792915 Å^3
• Polar Surface Area: 94.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.71
• LOG S: -4.08
• Polar Surface Area: 94.12 Å^2
• Rotatable Bonds: 5