6-{4-[1-(2-methylpropyl)piperidin-4-yl]piperazin-1-yl}pyrimidine-2,4-diamine

• ChemBase ID: 628072
• Molecular Formular: C17H31N7
• Molecular Mass: 333.47494
• Monoisotopic Mass: 333.26409403
• SMILES: n1c(N2CCN(C3CCN(CC3)CC(C)C)CC2)cc(nc1N)N
• Canonical SMILES: CC(CN1CCC(CC1)N1CCN(CC1)c1cc(N)nc(n1)N)C
• InChI: InChI=1S/C17H31N7/c1-13(2)12-22-5-3-14(4-6-22)23-7-9-24(10-8-23)16-11-15(18)20-17(19)21-16/h11,13-14H,3-10,12H2,1-2H3,(H4,18,19,20,21)
• InChIKey: JPWTVXJWGFQFIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[1-(2-methylpropyl)piperidin-4-yl]piperazin-1-yl}pyrimidine-2,4-diamine
• IUPAC Traditional name: 6-{4-[1-(2-methylpropyl)piperidin-4-yl]piperazin-1-yl}pyrimidine-2,4-diamine
• Synonyms: 6-[4-(1-isobutylpiperidin-4-yl)piperazin-1-yl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.078802
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.25164
• LogD (pH = 7.4): -1.1982551
• Log P: 1.4858574
• Molar Refractivity: 102.3701 cm^3
• Polarizability: 37.48489 Å^3
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.75
• LOG S: -2.12
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 4