N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase ID: 498230
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)Cc1c(C)[nH]c2c1c(C)ccc2C)C
• InChI: InChI=1S/C20H25N5O/c1-12-6-7-13(2)19-18(12)16(14(3)24-19)8-17(26)25(5)11-15-9-22-20(21-4)23-10-15/h6-7,9-10,24H,8,11H2,1-5H3,(H,21,22,23)
• InChIKey: QTMLFMCQQQOKIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC Traditional name: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• Synonyms: N-methyl-N-{[2-(methylamino)-5-pyrimidinyl]methyl}-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.412779
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.527437
• LogD (pH = 7.4): 2.5290756
• Log P: 2.5290966
• Molar Refractivity: 106.7165 cm^3
• Polarizability: 40.182964 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.08
• LOG S: -3.54
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5