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

• ChemBase ID: 519293
• Molecular Formular: C13H16N4O2
• Molecular Mass: 260.29174
• Monoisotopic Mass: 260.12732577
• SMILES: c1(nc2c(n1C)ccc(C(=O)N)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)N
• InChI: InChI=1S/C13H16N4O2/c1-16-11-3-2-8(12(14)19)6-10(11)15-13(16)17-5-4-9(18)7-17/h2-3,6,9,18H,4-5,7H2,1H3,(H2,14,19)/t9-/m0/s1
• InChIKey: GEMZNFXDIBZQQI-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.127495
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.21796326
• LogD (pH = 7.4): 0.3816258
• Log P: 0.38421407
• Molar Refractivity: 71.7044 cm^3
• Polarizability: 27.633484 Å^3
• Polar Surface Area: 84.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.41
• LOG S: -2.06
• Polar Surface Area: 84.38 Å^2
• Rotatable Bonds: 2