(1H-1,3-benzodiazol-2-ylmethyl)[3-(1H-imidazol-1-yl)propyl](pyridin-3-ylmethyl)amine

• ChemBase ID: 546512
• Molecular Formular: C20H22N6
• Molecular Mass: 346.42888
• Monoisotopic Mass: 346.19059473
• SMILES: n1c([nH]c2c1cccc2)CN(Cc1cnccc1)CCCn1cncc1
• Canonical SMILES: c1ccc(cn1)CN(Cc1nc2c([nH]1)cccc2)CCCn1cncc1
• InChI: InChI=1S/C20H22N6/c1-2-7-19-18(6-1)23-20(24-19)15-26(14-17-5-3-8-21-13-17)11-4-10-25-12-9-22-16-25/h1-3,5-9,12-13,16H,4,10-11,14-15H2,(H,23,24)
• InChIKey: DRVJUSLYYWVNLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-1,3-benzodiazol-2-ylmethyl)[3-(1H-imidazol-1-yl)propyl](pyridin-3-ylmethyl)amine
• IUPAC Traditional name: (1H-1,3-benzodiazol-2-ylmethyl)[3-(imidazol-1-yl)propyl](pyridin-3-ylmethyl)amine
• Synonyms: (1H-benzimidazol-2-ylmethyl)[3-(1H-imidazol-1-yl)propyl](pyridin-3-ylmethyl)amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480169
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.36774108
• LogD (pH = 7.4): 1.5092549
• Log P: 1.7477546
• Molar Refractivity: 102.0998 cm^3
• Polarizability: 40.431774 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.92
• LOG S: -1.06
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 8