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

• ChemBase ID: 446956
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCCc1ccncc1)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCCc1ccncc1
• InChI: InChI=1S/C20H23N5O2/c1-24-18-3-2-15(19(27)22-10-6-14-4-8-21-9-5-14)12-17(18)23-20(24)25-11-7-16(26)13-25/h2-5,8-9,12,16,26H,6-7,10-11,13H2,1H3,(H,22,27)/t16-/m0/s1
• InChIKey: GQTPAFFNLNVOIR-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.44061
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1259667
• LogD (pH = 7.4): 1.399125
• Log P: 1.403352
• Molar Refractivity: 103.8118 cm^3
• Polarizability: 40.00458 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.23
• LOG S: -2.07
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 5