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

• ChemBase ID: 632184
• Molecular Formular: C20H26N6O2
• Molecular Mass: 382.45944
• Monoisotopic Mass: 382.2117241
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCc1n(ccn1)CCC)c2)N1C[C@H](CC1)O
• Canonical SMILES: CCCn1ccnc1CNC(=O)c1ccc2c(c1)nc(n2C)N1CC[C@@H](C1)O
• InChI: InChI=1S/C20H26N6O2/c1-3-8-25-10-7-21-18(25)12-22-19(28)14-4-5-17-16(11-14)23-20(24(17)2)26-9-6-15(27)13-26/h4-5,7,10-11,15,27H,3,6,8-9,12-13H2,1-2H3,(H,22,28)/t15-/m0/s1
• InChIKey: IAVDYXMHUIBKBF-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.384555
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6942062
• LogD (pH = 7.4): 1.3708081
• Log P: 1.3900661
• Molar Refractivity: 107.6648 cm^3
• Polarizability: 41.323765 Å^3
• Polar Surface Area: 88.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.56
• LOG S: -2.47
• Polar Surface Area: 88.21 Å^2
• Rotatable Bonds: 6