2-(2,3-dihydro-1H-inden-1-yl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}acetamide

• ChemBase ID: 695303
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: C(=O)(N(Cc1cnc(nc1)NC)C)CC1c2c(CC1)cccc2
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)CC1CCc2c1cccc2)C
• InChI: InChI=1S/C18H22N4O/c1-19-18-20-10-13(11-21-18)12-22(2)17(23)9-15-8-7-14-5-3-4-6-16(14)15/h3-6,10-11,15H,7-9,12H2,1-2H3,(H,19,20,21)
• InChIKey: JCPBBWSXNRZVRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-inden-1-yl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}acetamide
• IUPAC Traditional name: 2-(2,3-dihydro-1H-inden-1-yl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}acetamide
• Synonyms: 2-(2,3-dihydro-1H-inden-1-yl)-N-methyl-N-{[2-(methylamino)-5-pyrimidinyl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.555777
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.983554
• LogD (pH = 7.4): 1.9851929
• Log P: 1.9852138
• Molar Refractivity: 92.7865 cm^3
• Polarizability: 34.40082 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.73
• LOG S: -2.94
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5