N-(1H-1,3-benzodiazol-2-ylmethyl)-N-methyl-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine

• ChemBase ID: 415732
• Molecular Formular: C22H30N6
• Molecular Mass: 378.5138
• Monoisotopic Mass: 378.25319499
• SMILES: c1(nc(nc(c1)CCC)C)N1CCC(N(Cc2nc3c([nH]2)cccc3)C)CC1
• Canonical SMILES: CCCc1nc(C)nc(c1)N1CCC(CC1)N(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C22H30N6/c1-4-7-17-14-22(24-16(2)23-17)28-12-10-18(11-13-28)27(3)15-21-25-19-8-5-6-9-20(19)26-21/h5-6,8-9,14,18H,4,7,10-13,15H2,1-3H3,(H,25,26)
• InChIKey: WGHKGTAIZYQSCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-2-ylmethyl)-N-methyl-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-2-ylmethyl)-N-methyl-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine
• Synonyms: N-(1H-benzimidazol-2-ylmethyl)-N-methyl-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480615
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.07203214
• LogD (pH = 7.4): 3.060361
• Log P: 3.9063132
• Molar Refractivity: 114.2094 cm^3
• Polarizability: 44.5123 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.54
• LOG S: -3.98
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 6