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

• ChemBase ID: 421630
• Molecular Formular: C13H20N8
• Molecular Mass: 288.3515
• Monoisotopic Mass: 288.18109268
• SMILES: c1(nc(nc(c1)N)C)N1CCN(CCn2ncnc2)CC1
• Canonical SMILES: Nc1cc(nc(n1)C)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C13H20N8/c1-11-17-12(14)8-13(18-11)20-5-2-19(3-6-20)4-7-21-10-15-9-16-21/h8-10H,2-7H2,1H3,(H2,14,17,18)
• InChIKey: RDLRZYYKMSYHDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.3106134
• LogD (pH = 7.4): -0.5026137
• Log P: 0.43807653
• Molar Refractivity: 95.3193 cm^3
• Polarizability: 29.890995 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: -0.45
• LOG S: -0.56
• Polar Surface Area: 88.99 Å^2
• Rotatable Bonds: 4