6-{4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperazin-1-yl}pyrimidine-2,4-diamine

• ChemBase ID: 777627
• Molecular Formular: C16H26N8
• Molecular Mass: 330.43124
• Monoisotopic Mass: 330.22804287
• SMILES: n1c(N2CCN(Cc3n[nH]c(c3)C(C)(C)C)CC2)cc(nc1N)N
• Canonical SMILES: Nc1nc(N)nc(c1)N1CCN(CC1)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C16H26N8/c1-16(2,3)12-8-11(21-22-12)10-23-4-6-24(7-5-23)14-9-13(17)19-15(18)20-14/h8-9H,4-7,10H2,1-3H3,(H,21,22)(H4,17,18,19,20)
• InChIKey: RLXBWWASCWQTRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperazin-1-yl}pyrimidine-2,4-diamine
• IUPAC Traditional name: 6-{4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperazin-1-yl}pyrimidine-2,4-diamine
• Synonyms: 6-{4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperazin-1-yl}pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.914746
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.095327266
• LogD (pH = 7.4): 1.6551472
• Log P: 1.7899345
• Molar Refractivity: 99.496 cm^3
• Polarizability: 35.648975 Å^3
• Polar Surface Area: 112.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.04
• LOG S: -1.49
• Polar Surface Area: 112.98 Å^2
• Rotatable Bonds: 4