N,2-dimethyl-N-(2-methylprop-2-en-1-yl)thieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 851645
• Molecular Formular: C12H15N3S
• Molecular Mass: 233.3326
• Monoisotopic Mass: 233.0986685
• SMILES: c1(c2c(nc(n1)C)scc2)N(CC(=C)C)C
• Canonical SMILES: CC(=C)CN(c1nc(C)nc2c1ccs2)C
• InChI: InChI=1S/C12H15N3S/c1-8(2)7-15(4)11-10-5-6-16-12(10)14-9(3)13-11/h5-6H,1,7H2,2-4H3
• InChIKey: KSQNFFDQUGOIER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2-dimethyl-N-(2-methylprop-2-en-1-yl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: N,2-dimethyl-N-(2-methylprop-2-en-1-yl)thieno[2,3-d]pyrimidin-4-amine
• Synonyms: N,2-dimethyl-N-(2-methylprop-2-en-1-yl)thieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4549854
• LogD (pH = 7.4): 3.5607057
• Log P: 3.5622382
• Molar Refractivity: 68.8262 cm^3
• Polarizability: 25.918829 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.48
• LOG S: -3.87
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 3