4-methyl-2-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]pyrimidine

• ChemBase ID: 709900
• Molecular Formular: C14H23N5
• Molecular Mass: 261.36592
• Monoisotopic Mass: 261.19534576
• SMILES: c1(N2CC(N3CCN(CC3)C)CC2)nc(ccn1)C
• Canonical SMILES: CN1CCN(CC1)C1CCN(C1)c1nccc(n1)C
• InChI: InChI=1S/C14H23N5/c1-12-3-5-15-14(16-12)19-6-4-13(11-19)18-9-7-17(2)8-10-18/h3,5,13H,4,6-11H2,1-2H3
• InChIKey: YCBGNHIMVGVYKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]pyrimidine
• IUPAC Traditional name: 4-methyl-2-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]pyrimidine
• Synonyms: 4-methyl-2-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.8659588
• LogD (pH = 7.4): -0.08892733
• Log P: 0.7819015
• Molar Refractivity: 78.3242 cm^3
• Polarizability: 29.61082 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.51
• LOG S: -0.53
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 2