N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-(pyrazin-2-yl)propanamide

• ChemBase ID: 653903
• Molecular Formular: C18H20N4O
• Molecular Mass: 308.3776
• Monoisotopic Mass: 308.16371128
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)CCc1nccnc1)C)C
• Canonical SMILES: O=C(CCc1cnccn1)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C18H20N4O/c1-12-13(2)22-17-5-3-14(9-16(12)17)10-21-18(23)6-4-15-11-19-7-8-20-15/h3,5,7-9,11,22H,4,6,10H2,1-2H3,(H,21,23)
• InChIKey: JSUJOGCFKDFBCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-(pyrazin-2-yl)propanamide
• IUPAC Traditional name: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-(pyrazin-2-yl)propanamide
• Synonyms: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-pyrazin-2-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.367241
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4470806
• LogD (pH = 7.4): 1.4470851
• Log P: 1.4470851
• Molar Refractivity: 89.8379 cm^3
• Polarizability: 35.440243 Å^3
• Polar Surface Area: 70.67 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: 1.21
• LOG S: -2.48
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5