6-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-4-amine

• ChemBase ID: 451413
• Molecular Formular: C17H23N9
• Molecular Mass: 353.42482
• Monoisotopic Mass: 353.20764178
• SMILES: c1(n(c(nn1)C1CCN(c2cc(ncn2)N)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ncnc(c1)N)Cn1cccn1
• InChI: InChI=1S/C17H23N9/c1-2-26-16(11-25-7-3-6-21-25)22-23-17(26)13-4-8-24(9-5-13)15-10-14(18)19-12-20-15/h3,6-7,10,12-13H,2,4-5,8-9,11H2,1H3,(H2,18,19,20)
• InChIKey: RRYIEGRAHHANIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC Traditional name: 6-{4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-4-amine
• Synonyms: 6-{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): -0.90289396
• LogD (pH = 7.4): 0.41990995
• Log P: 0.63759726
• Molar Refractivity: 114.3745 cm^3
• Polarizability: 36.53989 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: 0.63
• LOG S: -2.31
• Polar Surface Area: 103.57 Å^2
• Rotatable Bonds: 5