7-(2-methoxyacetamido)-N,1-dimethyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-2-(pyridin-3-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 349234
• Molecular Formular: C27H36N6O3
• Molecular Mass: 492.61314
• Monoisotopic Mass: 492.28488904
• SMILES: c1(n(c2c(n1)cc(C(=O)N(CC1CN(CC(C)C)CC1)C)cc2NC(=O)COC)C)c1cnccc1
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(C)c(n2)c1cccnc1)C(=O)N(CC1CCN(C1)CC(C)C)C
• InChI: InChI=1S/C27H36N6O3/c1-18(2)14-33-10-8-19(16-33)15-31(3)27(35)21-11-22(29-24(34)17-36-5)25-23(12-21)30-26(32(25)4)20-7-6-9-28-13-20/h6-7,9,11-13,18-19H,8,10,14-17H2,1-5H3,(H,29,34)
• InChIKey: JDHRQRBIKIWVQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-methoxyacetamido)-N,1-dimethyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-2-(pyridin-3-yl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 7-(2-methoxyacetamido)-N,1-dimethyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-2-(pyridin-3-yl)-1,3-benzodiazole-5-carboxamide
• Synonyms: N-[(1-isobutyl-3-pyrrolidinyl)methyl]-7-[(methoxyacetyl)amino]-N,1-dimethyl-2-(3-pyridinyl)-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.546123
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4940038
• LogD (pH = 7.4): -0.45086586
• Log P: 1.8453099
• Molar Refractivity: 152.3116 cm^3
• Polarizability: 55.242165 Å^3
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.74
• LOG S: -4.5
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 7