2-(dimethylamino)-N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-4-methylpyrimidine-5-carboxamide

• ChemBase ID: 831666
• Molecular Formular: C17H25N5OS
• Molecular Mass: 347.4783
• Monoisotopic Mass: 347.17798145
• SMILES: c1(nc(c(C(=O)NCC(c2c(ccs2)C)N(C)C)cn1)C)N(C)C
• Canonical SMILES: CN(C(c1sccc1C)CNC(=O)c1cnc(nc1C)N(C)C)C
• InChI: InChI=1S/C17H25N5OS/c1-11-7-8-24-15(11)14(21(3)4)10-18-16(23)13-9-19-17(22(5)6)20-12(13)2/h7-9,14H,10H2,1-6H3,(H,18,23)
• InChIKey: VJVPWSPFFVBGNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-4-methylpyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(dimethylamino)-N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-4-methylpyrimidine-5-carboxamide
• Synonyms: 2-(dimethylamino)-N-[2-(dimethylamino)-2-(3-methyl-2-thienyl)ethyl]-4-methyl-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.077475
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.42504758
• LogD (pH = 7.4): 1.348842
• Log P: 2.2714393
• Molar Refractivity: 99.8965 cm^3
• Polarizability: 36.86955 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.74
• LOG S: -4.07
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6