N4-methyl-6-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine-2,4-diamine

• ChemBase ID: 375493
• Molecular Formular: C16H23N11
• Molecular Mass: 369.42752
• Monoisotopic Mass: 369.21378979
• SMILES: c1(n(c(nn1)C1CCN(c2nc(nc(c2)NC)N)CC1)C)Cn1ncnc1
• Canonical SMILES: CNc1cc(nc(n1)N)N1CCC(CC1)c1nnc(n1C)Cn1cncn1
• InChI: InChI=1S/C16H23N11/c1-18-12-7-13(22-16(17)21-12)26-5-3-11(4-6-26)15-24-23-14(25(15)2)8-27-10-19-9-20-27/h7,9-11H,3-6,8H2,1-2H3,(H3,17,18,21,22)
• InChIKey: PQIXAJWNMVWNIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-methyl-6-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-methyl-6-{4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine-2,4-diamine
• Synonyms: N~4~-methyl-6-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.061209
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): -1.6772281
• LogD (pH = 7.4): -0.4116157
• Log P: -0.25416616
• Molar Refractivity: 118.9398 cm^3
• Polarizability: 36.848385 Å^3
• Polar Surface Area: 128.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.59
• LOG S: -2.4
• Polar Surface Area: 128.49 Å^2
• Rotatable Bonds: 5