1-amino-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]cyclopropane-1-carboxamide

• ChemBase ID: 697852
• Molecular Formular: C13H22N4O
• Molecular Mass: 250.33998
• Monoisotopic Mass: 250.17936134
• SMILES: C1(C(=O)NC(Cn2cncc2)C(C)(C)C)(CC1)N
• Canonical SMILES: O=C(C1(N)CC1)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C13H22N4O/c1-12(2,3)10(8-17-7-6-15-9-17)16-11(18)13(14)4-5-13/h6-7,9-10H,4-5,8,14H2,1-3H3,(H,16,18)
• InChIKey: WSDRFEGHHGHQAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]cyclopropane-1-carboxamide
• IUPAC Traditional name: 1-amino-N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]cyclopropane-1-carboxamide
• Synonyms: 1-amino-N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.372012
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.564339
• LogD (pH = 7.4): -0.44147393
• Log P: 0.5519676
• Molar Refractivity: 69.7263 cm^3
• Polarizability: 27.5646 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.49
• LOG S: -1.92
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 5