4-{4-[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl]piperazin-1-yl}-6-methylpyrimidin-2-amine

• ChemBase ID: 850191
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: n1c(N2CCN(CC(Cc3cc4c(OCO4)cc3)C)CC2)cc(nc1N)C
• Canonical SMILES: CC(Cc1ccc2c(c1)OCO2)CN1CCN(CC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C20H27N5O2/c1-14(9-16-3-4-17-18(11-16)27-13-26-17)12-24-5-7-25(8-6-24)19-10-15(2)22-20(21)23-19/h3-4,10-11,14H,5-9,12-13H2,1-2H3,(H2,21,22,23)
• InChIKey: GLSNHEYEJJWFCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl]piperazin-1-yl}-6-methylpyrimidin-2-amine
• IUPAC Traditional name: 4-{4-[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl]piperazin-1-yl}-6-methylpyrimidin-2-amine
• Synonyms: 4-{4-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperazin-1-yl}-6-methylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.019035
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.2321717
• LogD (pH = 7.4): 1.5905477
• Log P: 3.026496
• Molar Refractivity: 106.9595 cm^3
• Polarizability: 40.09119 Å^3
• Polar Surface Area: 76.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.34
• LOG S: -3.74
• Polar Surface Area: 76.74 Å^2
• Rotatable Bonds: 5