N,3,4,7-tetramethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-1H-indole-2-carboxamide

• ChemBase ID: 396822
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)c1[nH]c2c(c1C)c(C)ccc2C)C
• InChI: InChI=1S/C19H23N5O/c1-11-6-7-12(2)16-15(11)13(3)17(23-16)18(25)24(5)10-14-8-21-19(20-4)22-9-14/h6-9,23H,10H2,1-5H3,(H,20,21,22)
• InChIKey: KBGPQMUUZJUNIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.197454
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7811332
• LogD (pH = 7.4): 2.7827713
• Log P: 2.7827923
• Molar Refractivity: 102.4341 cm^3
• Polarizability: 38.131023 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.15
• LOG S: -2.64
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4