N-[3-(4-methylpiperazin-1-yl)propyl]-4-(pyridin-2-yl)pyrimidin-2-amine

• ChemBase ID: 540370
• Molecular Formular: C17H24N6
• Molecular Mass: 312.41266
• Monoisotopic Mass: 312.2062448
• SMILES: n1c(nccc1c1ncccc1)NCCCN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CCCNc1nccc(n1)c1ccccn1
• InChI: InChI=1S/C17H24N6/c1-22-11-13-23(14-12-22)10-4-8-19-17-20-9-6-16(21-17)15-5-2-3-7-18-15/h2-3,5-7,9H,4,8,10-14H2,1H3,(H,19,20,21)
• InChIKey: LCAKODPAHQHAEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-methylpiperazin-1-yl)propyl]-4-(pyridin-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-[3-(4-methylpiperazin-1-yl)propyl]-4-(pyridin-2-yl)pyrimidin-2-amine
• Synonyms: N-[3-(4-methyl-1-piperazinyl)propyl]-4-(2-pyridinyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.576139
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5158687
• LogD (pH = 7.4): 0.24496402
• Log P: 1.328277
• Molar Refractivity: 94.032 cm^3
• Polarizability: 36.823692 Å^3
• Polar Surface Area: 57.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.33
• LOG S: -1.13
• Polar Surface Area: 57.18 Å^2
• Rotatable Bonds: 6