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

• ChemBase ID: 391561
• Molecular Formular: C19H31N9
• Molecular Mass: 385.50974
• Monoisotopic Mass: 385.27024204
• SMILES: n1(c(nnc1C1CCN(c2nc(ccn2)NC)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CNc1ccnc(n1)N1CCC(CC1)c1nnc(n1C)CN1CCN(CC1)C
• InChI: InChI=1S/C19H31N9/c1-20-16-4-7-21-19(22-16)28-8-5-15(6-9-28)18-24-23-17(26(18)3)14-27-12-10-25(2)11-13-27/h4,7,15H,5-6,8-14H2,1-3H3,(H,20,21,22)
• InChIKey: WRGOIXJOOIYAPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -3.2395656
• LogD (pH = 7.4): -0.43090615
• Log P: 0.30300507
• Molar Refractivity: 115.8286 cm^3
• Polarizability: 41.727234 Å^3
• Polar Surface Area: 78.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.52
• LOG S: -2.3
• Polar Surface Area: 78.24 Å^2
• Rotatable Bonds: 5