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

• ChemBase ID: 481507
• Molecular Formular: C19H22N8
• Molecular Mass: 362.43158
• Monoisotopic Mass: 362.19674274
• SMILES: c1(c(n(nc1)CCC)C)c1nc(ncc1)NCCn1nnc2c1cccc2
• Canonical SMILES: CCCn1ncc(c1C)c1ccnc(n1)NCCn1nnc2c1cccc2
• InChI: InChI=1S/C19H22N8/c1-3-11-26-14(2)15(13-22-26)16-8-9-20-19(23-16)21-10-12-27-18-7-5-4-6-17(18)24-25-27/h4-9,13H,3,10-12H2,1-2H3,(H,20,21,23)
• InChIKey: IZFBAHJVTNMWAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.895633
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.9917905
• LogD (pH = 7.4): 2.9945254
• Log P: 2.9945602
• Molar Refractivity: 128.2571 cm^3
• Polarizability: 41.301537 Å^3
• Polar Surface Area: 86.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.04
• LOG S: -4.44
• Polar Surface Area: 86.34 Å^2
• Rotatable Bonds: 7