2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[(4-methylpyridin-2-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 600433
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCc1nccc(c1)C)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCc1nccc(c1)C
• InChI: InChI=1S/C20H23N5O2/c1-13-5-7-21-15(9-13)11-22-19(27)14-3-4-18-17(10-14)23-20(24(18)2)25-8-6-16(26)12-25/h3-5,7,9-10,16,26H,6,8,11-12H2,1-2H3,(H,22,27)/t16-/m0/s1
• InChIKey: ZMJDFCKLOSHHCT-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[(4-methylpyridin-2-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[(4-methylpyridin-2-yl)methyl]-1,3-benzodiazole-5-carboxamide
• Synonyms: 2-[(3S)-3-hydroxy-1-pyrrolidinyl]-1-methyl-N-[(4-methyl-2-pyridinyl)methyl]-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.339485
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4561216
• LogD (pH = 7.4): 1.705792
• Log P: 1.7095841
• Molar Refractivity: 103.5758 cm^3
• Polarizability: 39.92545 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.76
• LOG S: -1.21
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 4