N4-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]pyrimidine-4,6-diamine

• ChemBase ID: 624466
• Molecular Formular: C20H18ClN5
• Molecular Mass: 363.84342
• Monoisotopic Mass: 363.12507328
• SMILES: c1([nH]c2c(c1C)cc(cc2CNc1ncnc(c1)N)Cl)c1ccccc1
• Canonical SMILES: Clc1cc(CNc2ncnc(c2)N)c2c(c1)c(C)c([nH]2)c1ccccc1
• InChI: InChI=1S/C20H18ClN5/c1-12-16-8-15(21)7-14(10-23-18-9-17(22)24-11-25-18)20(16)26-19(12)13-5-3-2-4-6-13/h2-9,11,26H,10H2,1H3,(H3,22,23,24,25)
• InChIKey: NIYTVNMPXCHVQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]pyrimidine-4,6-diamine
• IUPAC Traditional name: N4-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]pyrimidine-4,6-diamine
• Synonyms: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]pyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.709554
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.7875059
• LogD (pH = 7.4): 4.1285605
• Log P: 4.3904305
• Molar Refractivity: 108.8023 cm^3
• Polarizability: 42.050625 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 4.14
• LOG S: -5.39
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 4