4-cyclobutyl-6-methyl-N-[3-(4-methylpiperazin-1-yl)butyl]pyrimidin-2-amine

• ChemBase ID: 342062
• Molecular Formular: C18H31N5
• Molecular Mass: 317.47224
• Monoisotopic Mass: 317.25794602
• SMILES: c1(nc(cc(n1)C)C1CCC1)NCCC(N1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)C(CCNc1nc(C)cc(n1)C1CCC1)C
• InChI: InChI=1S/C18H31N5/c1-14-13-17(16-5-4-6-16)21-18(20-14)19-8-7-15(2)23-11-9-22(3)10-12-23/h13,15-16H,4-12H2,1-3H3,(H,19,20,21)
• InChIKey: JVLOJHQFNHSFKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclobutyl-6-methyl-N-[3-(4-methylpiperazin-1-yl)butyl]pyrimidin-2-amine
• IUPAC Traditional name: 4-cyclobutyl-6-methyl-N-[3-(4-methylpiperazin-1-yl)butyl]pyrimidin-2-amine
• Synonyms: 4-cyclobutyl-6-methyl-N-[3-(4-methylpiperazin-1-yl)butyl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.119085
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.96827734
• LogD (pH = 7.4): 0.8412876
• Log P: 2.0307038
• Molar Refractivity: 97.3987 cm^3
• Polarizability: 36.90423 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.12
• LOG S: -2.32
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 6