3-[3-({[(5-methylpyrazin-2-yl)methyl]amino}methyl)-1H-indol-1-yl]propanamide

• ChemBase ID: 864186
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: n1(cc(c2c1cccc2)CNCc1ncc(nc1)C)CCC(=O)N
• Canonical SMILES: NC(=O)CCn1cc(c2c1cccc2)CNCc1cnc(cn1)C
• InChI: InChI=1S/C18H21N5O/c1-13-8-22-15(11-21-13)10-20-9-14-12-23(7-6-18(19)24)17-5-3-2-4-16(14)17/h2-5,8,11-12,20H,6-7,9-10H2,1H3,(H2,19,24)
• InChIKey: FNJGFGJMBVOLAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-({[(5-methylpyrazin-2-yl)methyl]amino}methyl)-1H-indol-1-yl]propanamide
• IUPAC Traditional name: 3-[3-({[(5-methylpyrazin-2-yl)methyl]amino}methyl)indol-1-yl]propanamide
• Synonyms: 3-[3-({[(5-methylpyrazin-2-yl)methyl]amino}methyl)-1H-indol-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.480654
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9709475
• LogD (pH = 7.4): -0.26488438
• Log P: 0.26405644
• Molar Refractivity: 92.2635 cm^3
• Polarizability: 37.045372 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.07
• LOG S: -2.93
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 7