4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]pyrimidin-2-amine

• ChemBase ID: 370458
• Molecular Formular: C16H22N8
• Molecular Mass: 326.39948
• Monoisotopic Mass: 326.19674274
• SMILES: c1(c(n(nc1)CCC)C)c1nc(NC(c2n(cnn2)C)C)ncc1
• Canonical SMILES: CCCn1ncc(c1C)c1ccnc(n1)NC(c1nncn1C)C
• InChI: InChI=1S/C16H22N8/c1-5-8-24-12(3)13(9-19-24)14-6-7-17-16(21-14)20-11(2)15-22-18-10-23(15)4/h6-7,9-11H,5,8H2,1-4H3,(H,17,20,21)
• InChIKey: FXVWCGIVUITFGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]pyrimidin-2-amine
• IUPAC Traditional name: N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-(5-methyl-1-propylpyrazol-4-yl)pyrimidin-2-amine
• Synonyms: 4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.915891
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2498966
• LogD (pH = 7.4): 1.2522538
• Log P: 1.2522852
• Molar Refractivity: 107.4532 cm^3
• Polarizability: 35.619328 Å^3
• Polar Surface Area: 86.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.33
• LOG S: -3.17
• Polar Surface Area: 86.34 Å^2
• Rotatable Bonds: 6