N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase ID: 862774
• Molecular Formular: C20H23N5OS
• Molecular Mass: 381.49452
• Monoisotopic Mass: 381.16233138
• SMILES: C(=O)(N(Cc1sc(cc1)C)CCN(C)C)c1cnc(nc1)c1ncccc1
• Canonical SMILES: CN(CCN(C(=O)c1cnc(nc1)c1ccccn1)Cc1ccc(s1)C)C
• InChI: InChI=1S/C20H23N5OS/c1-15-7-8-17(27-15)14-25(11-10-24(2)3)20(26)16-12-22-19(23-13-16)18-6-4-5-9-21-18/h4-9,12-13H,10-11,14H2,1-3H3
• InChIKey: VHBIUUIDCVKOPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• Synonyms: N-[2-(dimethylamino)ethyl]-N-[(5-methyl-2-thienyl)methyl]-2-pyridin-2-ylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.22976892
• LogD (pH = 7.4): 2.0126338
• Log P: 3.111464
• Molar Refractivity: 119.0542 cm^3
• Polarizability: 41.502537 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.3
• LOG S: -3.94
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 7