4-methyl-6-(4-{[1-(2-methylpropyl)-1H-1,3-benzodiazol-2-yl]methyl}piperazin-1-yl)pyrimidin-2-amine

• ChemBase ID: 577857
• Molecular Formular: C21H29N7
• Molecular Mass: 379.50186
• Monoisotopic Mass: 379.24844396
• SMILES: c1(n(c2c(n1)cccc2)CC(C)C)CN1CCN(c2nc(nc(c2)C)N)CC1
• Canonical SMILES: Cc1nc(N)nc(c1)N1CCN(CC1)Cc1nc2c(n1CC(C)C)cccc2
• InChI: InChI=1S/C21H29N7/c1-15(2)13-28-18-7-5-4-6-17(18)24-20(28)14-26-8-10-27(11-9-26)19-12-16(3)23-21(22)25-19/h4-7,12,15H,8-11,13-14H2,1-3H3,(H2,22,23,25)
• InChIKey: NHORHBDVPYHWSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-6-(4-{[1-(2-methylpropyl)-1H-1,3-benzodiazol-2-yl]methyl}piperazin-1-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-methyl-6-(4-{[1-(2-methylpropyl)-1,3-benzodiazol-2-yl]methyl}piperazin-1-yl)pyrimidin-2-amine
• Synonyms: 4-{4-[(1-isobutyl-1H-benzimidazol-2-yl)methyl]piperazin-1-yl}-6-methylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.019035
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5347902
• LogD (pH = 7.4): 2.4168983
• Log P: 3.1324637
• Molar Refractivity: 114.2434 cm^3
• Polarizability: 43.7905 Å^3
• Polar Surface Area: 76.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.98
• LOG S: -3.51
• Polar Surface Area: 76.1 Å^2
• Rotatable Bonds: 5