5-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-N-(propan-2-yl)pyrimidin-2-amine

• ChemBase ID: 479944
• Molecular Formular: C12H16N6
• Molecular Mass: 244.29564
• Monoisotopic Mass: 244.14364454
• SMILES: n1c(n[nH]c1c1cnc(nc1)NC(C)C)C1CC1
• Canonical SMILES: CC(Nc1ncc(cn1)c1[nH]nc(n1)C1CC1)C
• InChI: InChI=1S/C12H16N6/c1-7(2)15-12-13-5-9(6-14-12)11-16-10(17-18-11)8-3-4-8/h5-8H,3-4H2,1-2H3,(H,13,14,15)(H,16,17,18)
• InChIKey: KUSIMRIQQWFULE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-N-(propan-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: 5-(5-cyclopropyl-2H-1,2,4-triazol-3-yl)-N-isopropylpyrimidin-2-amine
• Synonyms: 5-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-N-isopropylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.630973
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.883084
• LogD (pH = 7.4): 1.6928236
• Log P: 1.8864317
• Molar Refractivity: 82.0162 cm^3
• Polarizability: 26.120913 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.57
• LOG S: -1.47
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 4