4-methyl-6-{4-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]piperazin-1-yl}pyrimidin-2-amine

• ChemBase ID: 615320
• Molecular Formular: C18H22N8
• Molecular Mass: 350.42088
• Monoisotopic Mass: 350.19674274
• SMILES: n1n(cc(n1)CN1CCN(c2nc(nc(c2)C)N)CC1)c1ccccc1
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCN(CC1)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C18H22N8/c1-14-11-17(21-18(19)20-14)25-9-7-24(8-10-25)12-15-13-26(23-22-15)16-5-3-2-4-6-16/h2-6,11,13H,7-10,12H2,1H3,(H2,19,20,21)
• InChIKey: HFSRJGZOTMZAAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-6-{4-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]piperazin-1-yl}pyrimidin-2-amine
• IUPAC Traditional name: 4-methyl-6-{4-[(1-phenyl-1,2,3-triazol-4-yl)methyl]piperazin-1-yl}pyrimidin-2-amine
• Synonyms: 4-methyl-6-{4-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-1-piperazinyl}-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.019035
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.1829184
• LogD (pH = 7.4): 1.3926272
• Log P: 2.0914743
• Molar Refractivity: 103.5615 cm^3
• Polarizability: 38.371983 Å^3
• Polar Surface Area: 88.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.71
• LOG S: -2.21
• Polar Surface Area: 88.99 Å^2
• Rotatable Bonds: 4