N-[(1-ethyl-1H-indazol-3-yl)methyl]-6-(morpholin-4-yl)pyrimidin-4-amine

• ChemBase ID: 400966
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: n1n(c2c(c1CNc1cc(N3CCOCC3)ncn1)cccc2)CC
• Canonical SMILES: CCn1nc(c2c1cccc2)CNc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C18H22N6O/c1-2-24-16-6-4-3-5-14(16)15(22-24)12-19-17-11-18(21-13-20-17)23-7-9-25-10-8-23/h3-6,11,13H,2,7-10,12H2,1H3,(H,19,20,21)
• InChIKey: PVFHJZZQKSNTSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-1H-indazol-3-yl)methyl]-6-(morpholin-4-yl)pyrimidin-4-amine
• IUPAC Traditional name: N-[(1-ethylindazol-3-yl)methyl]-6-(morpholin-4-yl)pyrimidin-4-amine
• Synonyms: N-[(1-ethyl-1H-indazol-3-yl)methyl]-6-morpholin-4-ylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.707748
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.84736866
• LogD (pH = 7.4): 2.0767903
• Log P: 2.210463
• Molar Refractivity: 111.1163 cm^3
• Polarizability: 37.484024 Å^3
• Polar Surface Area: 68.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.54
• LOG S: -3.83
• Polar Surface Area: 68.1 Å^2
• Rotatable Bonds: 5