6-(aminomethyl)-N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-methylpyrimidin-4-amine

• ChemBase ID: 543620
• Molecular Formular: C12H19N7
• Molecular Mass: 261.32616
• Monoisotopic Mass: 261.17019364
• SMILES: n1(c(nnc1)CCNc1nc(nc(c1)CN)C)CC
• Canonical SMILES: NCc1cc(NCCc2nncn2CC)nc(n1)C
• InChI: InChI=1S/C12H19N7/c1-3-19-8-15-18-12(19)4-5-14-11-6-10(7-13)16-9(2)17-11/h6,8H,3-5,7,13H2,1-2H3,(H,14,16,17)
• InChIKey: RHCKSUBMUZKTKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(aminomethyl)-N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-methylpyrimidin-4-amine
• IUPAC Traditional name: 6-(aminomethyl)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-2-methylpyrimidin-4-amine
• Synonyms: 6-(aminomethyl)-N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-methylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.3552034
• LogD (pH = 7.4): -1.6701996
• Log P: -0.5701463
• Molar Refractivity: 77.2605 cm^3
• Polarizability: 27.555904 Å^3
• Polar Surface Area: 94.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.6
• LOG S: -0.9
• Polar Surface Area: 94.54 Å^2
• Rotatable Bonds: 6