2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[(5-methylpyrazin-2-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 489083
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCc1ncc(nc1)C)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C19H22N6O2/c1-12-8-21-14(9-20-12)10-22-18(27)13-3-4-17-16(7-13)23-19(24(17)2)25-6-5-15(26)11-25/h3-4,7-9,15,26H,5-6,10-11H2,1-2H3,(H,22,27)/t15-/m0/s1
• InChIKey: JJPGDCYROMBRTL-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[(5-methylpyrazin-2-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[(5-methylpyrazin-2-yl)methyl]-1,3-benzodiazole-5-carboxamide
• Synonyms: 2-[(3S)-3-hydroxy-1-pyrrolidinyl]-1-methyl-N-[(5-methyl-2-pyrazinyl)methyl]-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.307345
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.049960643
• LogD (pH = 7.4): 0.107393496
• Log P: 0.109860465
• Molar Refractivity: 100.9692 cm^3
• Polarizability: 39.040108 Å^3
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.24
• LOG S: -2.98
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 4