[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl][1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]amine

• ChemBase ID: 766814
• Molecular Formular: C18H25N5
• Molecular Mass: 311.4246
• Monoisotopic Mass: 311.21099583
• SMILES: n1(nc(cc1C)C)CC(NCc1nc2c([nH]1)cc(c(c2)C)C)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NCc1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C18H25N5/c1-11-6-16-17(7-12(11)2)21-18(20-16)9-19-14(4)10-23-15(5)8-13(3)22-23/h6-8,14,19H,9-10H2,1-5H3,(H,20,21)
• InChIKey: VNZKDLWMTUFTMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl][1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]amine
• IUPAC Traditional name: [(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl][1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]amine
• Synonyms: N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.965316
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7262241
• LogD (pH = 7.4): 2.4101985
• Log P: 2.8949494
• Molar Refractivity: 104.7783 cm^3
• Polarizability: 36.937332 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.07
• LOG S: -3.08
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 5