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

• ChemBase ID: 680448
• Molecular Formular: C17H19N5O
• Molecular Mass: 309.36566
• Monoisotopic Mass: 309.15896025
• SMILES: c1(c(nc(nc1)N)C)C(=O)NCCCn1ccc2c1cccc2
• Canonical SMILES: Nc1ncc(c(n1)C)C(=O)NCCCn1ccc2c1cccc2
• InChI: InChI=1S/C17H19N5O/c1-12-14(11-20-17(18)21-12)16(23)19-8-4-9-22-10-7-13-5-2-3-6-15(13)22/h2-3,5-7,10-11H,4,8-9H2,1H3,(H,19,23)(H2,18,20,21)
• InChIKey: DKXZQTICZFPCRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.132201
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2873399
• LogD (pH = 7.4): 1.2893746
• Log P: 1.2894007
• Molar Refractivity: 90.8729 cm^3
• Polarizability: 34.599133 Å^3
• Polar Surface Area: 85.83 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: 2.17
• LOG S: -3.31
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 5