N,N-dimethyl-2-[methyl({[2-(pyridin-2-yl)pyrimidin-5-yl]methyl})amino]propanamide

• ChemBase ID: 712954
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: C(=O)(C(N(Cc1cnc(nc1)c1ncccc1)C)C)N(C)C
• Canonical SMILES: CN(C(C(=O)N(C)C)C)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C16H21N5O/c1-12(16(22)20(2)3)21(4)11-13-9-18-15(19-10-13)14-7-5-6-8-17-14/h5-10,12H,11H2,1-4H3
• InChIKey: TYNWZECSHIOYOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-[methyl({[2-(pyridin-2-yl)pyrimidin-5-yl]methyl})amino]propanamide
• IUPAC Traditional name: N,N-dimethyl-2-[methyl({[2-(pyridin-2-yl)pyrimidin-5-yl]methyl})amino]propanamide
• Synonyms: N~1~,N~1~,N~2~-trimethyl-N~2~-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]alaninamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.102017306
• LogD (pH = 7.4): 1.1507334
• Log P: 1.2113254
• Molar Refractivity: 96.3413 cm^3
• Polarizability: 33.549725 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.69
• LOG S: -1.97
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 5