N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1H-indole-5-carboxamide

• ChemBase ID: 705768
• Molecular Formular: C23H23N5O
• Molecular Mass: 385.46162
• Monoisotopic Mass: 385.19026038
• SMILES: c1(c(CNC(=O)c2cc3c([nH]cc3)cc2)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1ccc2c(c1)cc[nH]2)CCc1ccccn1
• InChI: InChI=1S/C23H23N5O/c1-28(14-10-20-6-2-3-11-24-20)22-19(5-4-12-26-22)16-27-23(29)18-7-8-21-17(15-18)9-13-25-21/h2-9,11-13,15,25H,10,14,16H2,1H3,(H,27,29)
• InChIKey: GHNPQRPSLISRKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1H-indole-5-carboxamide
• IUPAC Traditional name: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1H-indole-5-carboxamide
• Synonyms: N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)-1H-indole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.873065
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2160606
• LogD (pH = 7.4): 3.1505044
• Log P: 3.1809115
• Molar Refractivity: 114.9503 cm^3
• Polarizability: 44.201706 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.66
• LOG S: -2.98
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 7