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

• ChemBase ID: 617374
• Molecular Formular: C18H28N8
• Molecular Mass: 356.46852
• Monoisotopic Mass: 356.24369294
• SMILES: n1c(N2CCN(Cc3c(n[nH]c3)C3CCCCC3)CC2)cc(nc1N)N
• Canonical SMILES: Nc1nc(N)nc(c1)N1CCN(CC1)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C18H28N8/c19-15-10-16(23-18(20)22-15)26-8-6-25(7-9-26)12-14-11-21-24-17(14)13-4-2-1-3-5-13/h10-11,13H,1-9,12H2,(H,21,24)(H4,19,20,22,23)
• InChIKey: KLVDYKTYWIDTRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.781201
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.35796428
• LogD (pH = 7.4): 2.2058012
• Log P: 2.4882777
• Molar Refractivity: 107.2685 cm^3
• Polarizability: 38.600746 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: 2.02
• LOG S: -2.51
• Polar Surface Area: 112.98 Å^2
• Rotatable Bonds: 4