N-[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]-6-(propan-2-yl)pyrimidin-4-amine

• ChemBase ID: 831714
• Molecular Formular: C11H17N7
• Molecular Mass: 247.29958
• Monoisotopic Mass: 247.15454358
• SMILES: n1c([nH]nc1CCNc1cc(ncn1)C(C)C)N
• Canonical SMILES: CC(c1ncnc(c1)NCCc1n[nH]c(n1)N)C
• InChI: InChI=1S/C11H17N7/c1-7(2)8-5-10(15-6-14-8)13-4-3-9-16-11(12)18-17-9/h5-7H,3-4H2,1-2H3,(H,13,14,15)(H3,12,16,17,18)
• InChIKey: RUPMPAVADUHAKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]-6-(propan-2-yl)pyrimidin-4-amine
• IUPAC Traditional name: N-[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]-6-isopropylpyrimidin-4-amine
• Synonyms: N-[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]-6-isopropylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.388674
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.0095623
• LogD (pH = 7.4): 1.476944
• Log P: 1.4872983
• Molar Refractivity: 72.8804 cm^3
• Polarizability: 25.408602 Å^3
• Polar Surface Area: 105.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.67
• LOG S: -1.58
• Polar Surface Area: 105.4 Å^2
• Rotatable Bonds: 5