N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}-1H-indole-3-carboxamide

• ChemBase ID: 529864
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c1(c[nH]c2c1cccc2)C(=O)NCc1c(N2CCN(CCC2)C)nccc1
• Canonical SMILES: CN1CCCN(CC1)c1ncccc1CNC(=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H25N5O/c1-25-10-5-11-26(13-12-25)20-16(6-4-9-22-20)14-24-21(27)18-15-23-19-8-3-2-7-17(18)19/h2-4,6-9,15,23H,5,10-14H2,1H3,(H,24,27)
• InChIKey: NONHXJZKLSKIQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}-1H-indole-3-carboxamide
• IUPAC Traditional name: N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}-1H-indole-3-carboxamide
• Synonyms: N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}-1H-indole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.40905
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6551255
• LogD (pH = 7.4): 1.1970439
• Log P: 2.2627056
• Molar Refractivity: 109.2329 cm^3
• Polarizability: 41.908516 Å^3
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.23
• LOG S: -3.75
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 4