N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-4-methylpyrimidin-2-amine

• ChemBase ID: 795178
• Molecular Formular: C16H20N4
• Molecular Mass: 268.3568
• Monoisotopic Mass: 268.16879666
• SMILES: N1(c2c(CC1)cccc2)CCCNc1nc(ccn1)C
• Canonical SMILES: Cc1ccnc(n1)NCCCN1CCc2c1cccc2
• InChI: InChI=1S/C16H20N4/c1-13-7-10-18-16(19-13)17-9-4-11-20-12-8-14-5-2-3-6-15(14)20/h2-3,5-7,10H,4,8-9,11-12H2,1H3,(H,17,18,19)
• InChIKey: VMSZRJOURNFNSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-4-methylpyrimidin-2-amine
• IUPAC Traditional name: N-[3-(2,3-dihydroindol-1-yl)propyl]-4-methylpyrimidin-2-amine
• Synonyms: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-4-methylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.015553
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2565923
• LogD (pH = 7.4): 2.341142
• Log P: 2.3422828
• Molar Refractivity: 84.1462 cm^3
• Polarizability: 30.581203 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.96
• LOG S: -3.69
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 5