N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-4-methylpyrimidine-5-carboxamide

• ChemBase ID: 578625
• Molecular Formular: C22H19ClN4O
• Molecular Mass: 390.86546
• Monoisotopic Mass: 390.12473893
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)c1c(ncnc1)C)Cl)c1ccccc1
• Canonical SMILES: Clc1cc(CNC(=O)c2cncnc2C)c2c(c1)c(C)c([nH]2)c1ccccc1
• InChI: InChI=1S/C22H19ClN4O/c1-13-18-9-17(23)8-16(10-25-22(28)19-11-24-12-26-14(19)2)21(18)27-20(13)15-6-4-3-5-7-15/h3-9,11-12,27H,10H2,1-2H3,(H,25,28)
• InChIKey: AFCUVDZPEHAVDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-4-methylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-4-methylpyrimidine-5-carboxamide
• Synonyms: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-4-methylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.164874
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.763327
• LogD (pH = 7.4): 3.7633486
• Log P: 3.7633495
• Molar Refractivity: 111.8477 cm^3
• Polarizability: 44.360447 Å^3
• Polar Surface Area: 70.67 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: 4.47
• LOG S: -5.87
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4