2-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-4-amine

• ChemBase ID: 378794
• Molecular Formular: C17H23N9
• Molecular Mass: 353.42482
• Monoisotopic Mass: 353.20764178
• SMILES: c1(n(c(nn1)C1CCN(c2nc(ccn2)N)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1nccc(n1)N)Cn1cccn1
• InChI: InChI=1S/C17H23N9/c1-2-26-15(12-25-9-3-7-20-25)22-23-16(26)13-5-10-24(11-6-13)17-19-8-4-14(18)21-17/h3-4,7-9,13H,2,5-6,10-12H2,1H3,(H2,18,19,21)
• InChIKey: MMKGOENWJNMSCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC Traditional name: 2-{4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-4-amine
• Synonyms: 2-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.54350233
• LogD (pH = 7.4): 0.5333907
• Log P: 0.7219258
• Molar Refractivity: 114.007 cm^3
• Polarizability: 36.54403 Å^3
• Polar Surface Area: 103.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.69
• LOG S: -3.22
• Polar Surface Area: 103.57 Å^2
• Rotatable Bonds: 5