2-(dimethylamino)-N-[3-(1H-imidazol-1-yl)propyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase ID: 513423
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: C1(Cc2c(C1)cccc2)(C(=O)NCCCn1cncc1)N(C)C
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NCCCn1cncc1)C
• InChI: InChI=1S/C18H24N4O/c1-21(2)18(12-15-6-3-4-7-16(15)13-18)17(23)20-8-5-10-22-11-9-19-14-22/h3-4,6-7,9,11,14H,5,8,10,12-13H2,1-2H3,(H,20,23)
• InChIKey: QRDVHIVTJPWHJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-N-[3-(1H-imidazol-1-yl)propyl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC Traditional name: 2-(dimethylamino)-N-[3-(imidazol-1-yl)propyl]-1,3-dihydroindene-2-carboxamide
• Synonyms: 2-(dimethylamino)-N-[3-(1H-imidazol-1-yl)propyl]-2-indanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.465266
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3947967
• LogD (pH = 7.4): 0.79474807
• Log P: 1.39271
• Molar Refractivity: 91.9847 cm^3
• Polarizability: 35.314278 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.13
• LOG S: -2.44
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6