4-{4-[(2-methylphenyl)methyl]piperazin-1-yl}-6-(pyrrolidin-1-yl)pyrimidin-2-amine

• ChemBase ID: 480978
• Molecular Formular: C20H28N6
• Molecular Mass: 352.47652
• Monoisotopic Mass: 352.23754493
• SMILES: n1c(cc(nc1N)N1CCN(Cc2c(C)cccc2)CC1)N1CCCC1
• Canonical SMILES: Nc1nc(cc(n1)N1CCCC1)N1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C20H28N6/c1-16-6-2-3-7-17(16)15-24-10-12-26(13-11-24)19-14-18(22-20(21)23-19)25-8-4-5-9-25/h2-3,6-7,14H,4-5,8-13,15H2,1H3,(H2,21,22,23)
• InChIKey: XCAUTEBLVFNZPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(2-methylphenyl)methyl]piperazin-1-yl}-6-(pyrrolidin-1-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-{4-[(2-methylphenyl)methyl]piperazin-1-yl}-6-(pyrrolidin-1-yl)pyrimidin-2-amine
• Synonyms: 4-[4-(2-methylbenzyl)-1-piperazinyl]-6-(1-pyrrolidinyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.026691
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.40530545
• LogD (pH = 7.4): 3.1078112
• Log P: 3.79541
• Molar Refractivity: 110.0978 cm^3
• Polarizability: 39.94999 Å^3
• Polar Surface Area: 61.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.23
• LOG S: -3.52
• Polar Surface Area: 61.52 Å^2
• Rotatable Bonds: 4