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

• ChemBase ID: 484967
• Molecular Formular: C22H23N7
• Molecular Mass: 385.46492
• Monoisotopic Mass: 385.20149377
• SMILES: c1(c(nn(c1C)C)C)c1nc(ncc1)NCCc1c([nH]c2c1cc(C#N)cc2)C
• Canonical SMILES: N#Cc1ccc2c(c1)c(CCNc1nccc(n1)c1c(C)nn(c1C)C)c([nH]2)C
• InChI: InChI=1S/C22H23N7/c1-13-17(18-11-16(12-23)5-6-19(18)26-13)7-9-24-22-25-10-8-20(27-22)21-14(2)28-29(4)15(21)3/h5-6,8,10-11,26H,7,9H2,1-4H3,(H,24,25,27)
• InChIKey: PXNOBAFVOBIJBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-(2-{[4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}ethyl)-1H-indole-5-carbonitrile
• IUPAC Traditional name: 2-methyl-3-(2-{[4-(trimethylpyrazol-4-yl)pyrimidin-2-yl]amino}ethyl)-1H-indole-5-carbonitrile
• Synonyms: 2-methyl-3-(2-{[4-(1,3,5-trimethyl-1H-pyrazol-4-yl)-2-pyrimidinyl]amino}ethyl)-1H-indole-5-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.512713
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.1571882
• LogD (pH = 7.4): 3.160676
• Log P: 3.1607206
• Molar Refractivity: 127.5963 cm^3
• Polarizability: 44.758434 Å^3
• Polar Surface Area: 95.21 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: 3.21
• LOG S: -5.02
• Polar Surface Area: 95.21 Å^2
• Rotatable Bonds: 5