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

• ChemBase ID: 558648
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: c1(nc2c(n1C)ccc(C(=O)N(Cc1nc(c[nH]1)C)C)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C19H24N6O2/c1-12-9-20-17(21-12)11-23(2)18(27)13-4-5-16-15(8-13)22-19(24(16)3)25-7-6-14(26)10-25/h4-5,8-9,14,26H,6-7,10-11H2,1-3H3,(H,20,21)/t14-/m0/s1
• InChIKey: ARXYTGMTYCJOCD-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.939154
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.14154401
• LogD (pH = 7.4): 0.62051755
• Log P: 0.64210594
• Molar Refractivity: 102.9837 cm^3
• Polarizability: 39.489372 Å^3
• Polar Surface Area: 90.28 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: -0.7
• LOG S: -2.6
• Polar Surface Area: 90.28 Å^2
• Rotatable Bonds: 4