N-butyl-N,5-dimethyl-4-[(prop-2-en-1-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 852544
• Molecular Formular: C16H22N4OS
• Molecular Mass: 318.43708
• Monoisotopic Mass: 318.15143234
• SMILES: c1(c(c2c(s1)ncnc2NCC=C)C)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1sc2c(c1C)c(NCC=C)ncn2)C
• InChI: InChI=1S/C16H22N4OS/c1-5-7-9-20(4)16(21)13-11(3)12-14(17-8-6-2)18-10-19-15(12)22-13/h6,10H,2,5,7-9H2,1,3-4H3,(H,17,18,19)
• InChIKey: VRBFEXOTIJEZPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-N,5-dimethyl-4-[(prop-2-en-1-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-butyl-N,5-dimethyl-4-(prop-2-en-1-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: 4-(allylamino)-N-butyl-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.97334
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3580222
• LogD (pH = 7.4): 3.359442
• Log P: 3.35946
• Molar Refractivity: 93.2557 cm^3
• Polarizability: 34.295727 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.32
• LOG S: -3.83
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5