5-{[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-N-propylpyrimidin-2-amine

• ChemBase ID: 662265
• Molecular Formular: C21H28N6
• Molecular Mass: 364.48722
• Monoisotopic Mass: 364.23754493
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(Cc2cnc(nc2)NCCC)CCC1
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C21H28N6/c1-3-9-22-21-23-11-16(12-24-21)13-27-10-5-7-17(14-27)20-25-18-8-4-6-15(2)19(18)26-20/h4,6,8,11-12,17H,3,5,7,9-10,13-14H2,1-2H3,(H,25,26)(H,22,23,24)
• InChIKey: XQHABAQJJTVNSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-N-propylpyrimidin-2-amine
• IUPAC Traditional name: 5-{[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-N-propylpyrimidin-2-amine
• Synonyms: 5-{[3-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]methyl}-N-propyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.759632
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.28203243
• LogD (pH = 7.4): 2.3792913
• Log P: 3.3703806
• Molar Refractivity: 110.712 cm^3
• Polarizability: 42.666676 Å^3
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.16
• LOG S: -3.55
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 6