1-methyl-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 445086
• Molecular Formular: C15H20N4O
• Molecular Mass: 272.3455
• Monoisotopic Mass: 272.16371128
• SMILES: n1c2c(n(c1)C)ccc(C(=O)NCC[C@H]1NCCC1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)ncn2C)NCC[C@@H]1CCCN1
• InChI: InChI=1S/C15H20N4O/c1-19-10-18-13-9-11(4-5-14(13)19)15(20)17-8-6-12-3-2-7-16-12/h4-5,9-10,12,16H,2-3,6-8H2,1H3,(H,17,20)/t12-/m0/s1
• InChIKey: KJWZGIJSNKVETG-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 1-methyl-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}-1,3-benzodiazole-5-carboxamide
• Synonyms: 1-methyl-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.658939
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5955515
• LogD (pH = 7.4): -2.4295342
• Log P: 0.71861726
• Molar Refractivity: 78.6413 cm^3
• Polarizability: 31.091017 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.49
• LOG S: -1.6
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 4