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

• ChemBase ID: 657119
• Molecular Formular: C17H24N6
• Molecular Mass: 312.41266
• Monoisotopic Mass: 312.2062448
• SMILES: n1c(nccc1c1cnccc1)NCCCN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CCCNc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C17H24N6/c1-22-10-12-23(13-11-22)9-3-7-19-17-20-8-5-16(21-17)15-4-2-6-18-14-15/h2,4-6,8,14H,3,7,9-13H2,1H3,(H,19,20,21)
• InChIKey: NTJLMFHYEUYQCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.719398
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.9268703
• LogD (pH = 7.4): -0.14266096
• Log P: 0.9424267
• Molar Refractivity: 94.404 cm^3
• Polarizability: 36.818596 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: 0.38
• LOG S: -1.13
• Polar Surface Area: 57.18 Å^2
• Rotatable Bonds: 6