N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-4-(piperidine-1-carbonyl)pyridin-2-amine

• ChemBase ID: 405197
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: [nH]1c(c(c2c1ccc(c2)CNc1nccc(C(=O)N2CCCCC2)c1)C)C
• Canonical SMILES: O=C(c1ccnc(c1)NCc1ccc2c(c1)c(C)c([nH]2)C)N1CCCCC1
• InChI: InChI=1S/C22H26N4O/c1-15-16(2)25-20-7-6-17(12-19(15)20)14-24-21-13-18(8-9-23-21)22(27)26-10-4-3-5-11-26/h6-9,12-13,25H,3-5,10-11,14H2,1-2H3,(H,23,24)
• InChIKey: XELZFURYKCCSRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-4-(piperidine-1-carbonyl)pyridin-2-amine
• IUPAC Traditional name: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-4-(piperidine-1-carbonyl)pyridin-2-amine
• Synonyms: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-4-(piperidin-1-ylcarbonyl)pyridin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.541697
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4317331
• LogD (pH = 7.4): 3.5063398
• Log P: 3.5073855
• Molar Refractivity: 111.3122 cm^3
• Polarizability: 42.061405 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.25
• LOG S: -4.62
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4