2-methyl-3-(2-{[6-(1-methylpiperidin-4-yl)pyrimidin-4-yl]amino}ethyl)-1H-indole-5-carbonitrile

• ChemBase ID: 633202
• Molecular Formular: C22H26N6
• Molecular Mass: 374.48204
• Monoisotopic Mass: 374.22189486
• SMILES: [nH]1c(c(c2c1ccc(C#N)c2)CCNc1cc(ncn1)C1CCN(CC1)C)C
• Canonical SMILES: N#Cc1ccc2c(c1)c(CCNc1ncnc(c1)C1CCN(CC1)C)c([nH]2)C
• InChI: InChI=1S/C22H26N6/c1-15-18(19-11-16(13-23)3-4-20(19)27-15)5-8-24-22-12-21(25-14-26-22)17-6-9-28(2)10-7-17/h3-4,11-12,14,17,27H,5-10H2,1-2H3,(H,24,25,26)
• InChIKey: QWJYUGXMIIFLCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-(2-{[6-(1-methylpiperidin-4-yl)pyrimidin-4-yl]amino}ethyl)-1H-indole-5-carbonitrile
• IUPAC Traditional name: 2-methyl-3-(2-{[6-(1-methylpiperidin-4-yl)pyrimidin-4-yl]amino}ethyl)-1H-indole-5-carbonitrile
• Synonyms: 2-methyl-3-(2-{[6-(1-methylpiperidin-4-yl)pyrimidin-4-yl]amino}ethyl)-1H-indole-5-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.962685
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.06472779
• LogD (pH = 7.4): 1.7031877
• Log P: 2.902521
• Molar Refractivity: 114.8728 cm^3
• Polarizability: 43.46164 Å^3
• Polar Surface Area: 80.63 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: 3.5
• LOG S: -4.18
• Polar Surface Area: 80.63 Å^2
• Rotatable Bonds: 5