2-amino-N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-4-phenylpyrimidine-5-carboxamide

• ChemBase ID: 609070
• Molecular Formular: C22H23N5O
• Molecular Mass: 373.45092
• Monoisotopic Mass: 373.19026038
• SMILES: c1(c(nc(nc1)N)c1ccccc1)C(=O)NCCCN1c2c(CC1)cccc2
• Canonical SMILES: Nc1ncc(c(n1)c1ccccc1)C(=O)NCCCN1CCc2c1cccc2
• InChI: InChI=1S/C22H23N5O/c23-22-25-15-18(20(26-22)17-8-2-1-3-9-17)21(28)24-12-6-13-27-14-11-16-7-4-5-10-19(16)27/h1-5,7-10,15H,6,11-14H2,(H,24,28)(H2,23,25,26)
• InChIKey: DEULNAARVJWVRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-4-phenylpyrimidine-5-carboxamide
• IUPAC Traditional name: 2-amino-N-[3-(2,3-dihydroindol-1-yl)propyl]-4-phenylpyrimidine-5-carboxamide
• Synonyms: 2-amino-N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-4-phenylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.545364
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9576483
• LogD (pH = 7.4): 3.0158086
• Log P: 3.0166006
• Molar Refractivity: 112.8006 cm^3
• Polarizability: 42.617218 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.85
• LOG S: -4.36
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 6