N-({1-[(3-methyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl}methyl)pyrazine-2-carboxamide

• ChemBase ID: 791588
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: c1([nH]c2c(c1C)cccc2)CN1CC(CNC(=O)c2nccnc2)CC1
• Canonical SMILES: O=C(c1cnccn1)NCC1CCN(C1)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C20H23N5O/c1-14-16-4-2-3-5-17(16)24-19(14)13-25-9-6-15(12-25)10-23-20(26)18-11-21-7-8-22-18/h2-5,7-8,11,15,24H,6,9-10,12-13H2,1H3,(H,23,26)
• InChIKey: XIKOEBJCSKBXKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(3-methyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl}methyl)pyrazine-2-carboxamide
• IUPAC Traditional name: N-({1-[(3-methyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl}methyl)pyrazine-2-carboxamide
• Synonyms: N-({1-[(3-methyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl}methyl)pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.521525
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7428671
• LogD (pH = 7.4): -0.06461952
• Log P: 1.3391201
• Molar Refractivity: 101.5344 cm^3
• Polarizability: 39.78989 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.65
• LOG S: -3.16
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5