2-chloro-4-[({[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}carbamoyl)amino]-N,N-dimethylbenzamide

• ChemBase ID: 328581
• Molecular Formular: C18H22ClN5O2
• Molecular Mass: 375.85258
• Monoisotopic Mass: 375.14620265
• SMILES: c1(C(=O)N(C)C)c(cc(NC(=O)NCC2(CC2)Cn2cncc2)cc1)Cl
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)C(=O)N(C)C)NCC1(CC1)Cn1cncc1
• InChI: InChI=1S/C18H22ClN5O2/c1-23(2)16(25)14-4-3-13(9-15(14)19)22-17(26)21-10-18(5-6-18)11-24-8-7-20-12-24/h3-4,7-9,12H,5-6,10-11H2,1-2H3,(H2,21,22,26)
• InChIKey: ROQWNGNWTZJAID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-[({[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}carbamoyl)amino]-N,N-dimethylbenzamide
• IUPAC Traditional name: 2-chloro-4-[({[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}carbamoyl)amino]-N,N-dimethylbenzamide
• Synonyms: 2-chloro-4-{[({[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}amino)carbonyl]amino}-N,N-dimethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.767418
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.94561917
• LogD (pH = 7.4): 1.4098673
• Log P: 1.4779598
• Molar Refractivity: 101.934 cm^3
• Polarizability: 37.844173 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.57
• LOG S: -3.28
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6