[1-(1H-1,3-benzodiazol-2-ylmethyl)pyrrolidin-3-yl]methanamine

• ChemBase ID: 617402
• Molecular Formular: C13H18N4
• Molecular Mass: 230.30882
• Monoisotopic Mass: 230.1531466
• SMILES: n1c([nH]c2c1cccc2)CN1CC(CC1)CN
• Canonical SMILES: NCC1CCN(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C13H18N4/c14-7-10-5-6-17(8-10)9-13-15-11-3-1-2-4-12(11)16-13/h1-4,10H,5-9,14H2,(H,15,16)
• InChIKey: KQJCNVRABDDBPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(1H-1,3-benzodiazol-2-ylmethyl)pyrrolidin-3-yl]methanamine
• IUPAC Traditional name: [1-(1H-1,3-benzodiazol-2-ylmethyl)pyrrolidin-3-yl]methanamine
• Synonyms: 1-[1-(1H-benzimidazol-2-ylmethyl)pyrrolidin-3-yl]methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.501848
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.9080734
• LogD (pH = 7.4): -2.1718915
• Log P: 0.3742615
• Molar Refractivity: 68.3382 cm^3
• Polarizability: 28.0683 Å^3
• Polar Surface Area: 57.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.67
• LOG S: -0.44
• Polar Surface Area: 57.94 Å^2
• Rotatable Bonds: 3