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

• ChemBase ID: 821906
• Molecular Formular: C16H22N10
• Molecular Mass: 354.41288
• Monoisotopic Mass: 354.20289075
• SMILES: c1(n(c(nn1)C1CCN(c2nc(nc(c2)C)N)CC1)C)Cn1ncnc1
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC(CC1)c1nnc(n1C)Cn1cncn1
• InChI: InChI=1S/C16H22N10/c1-11-7-13(21-16(17)20-11)25-5-3-12(4-6-25)15-23-22-14(24(15)2)8-26-10-18-9-19-26/h7,9-10,12H,3-6,8H2,1-2H3,(H2,17,20,21)
• InChIKey: APWWMIGGDPNAEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-6-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-2-amine
• IUPAC Traditional name: 4-methyl-6-{4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-2-amine
• Synonyms: 4-methyl-6-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.022736
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -2.0336273
• LogD (pH = 7.4): -0.89816546
• Log P: -0.19003165
• Molar Refractivity: 113.024 cm^3
• Polarizability: 35.61861 Å^3
• Polar Surface Area: 116.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.44
• LOG S: -2.72
• Polar Surface Area: 116.46 Å^2
• Rotatable Bonds: 4