5-methyl-6-(piperidine-1-carbonyl)-N-(prop-2-en-1-yl)thieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 467020
• Molecular Formular: C16H20N4OS
• Molecular Mass: 316.4212
• Monoisotopic Mass: 316.13578228
• SMILES: c1(c(c2c(s1)ncnc2NCC=C)C)C(=O)N1CCCCC1
• Canonical SMILES: C=CCNc1ncnc2c1c(C)c(s2)C(=O)N1CCCCC1
• InChI: InChI=1S/C16H20N4OS/c1-3-7-17-14-12-11(2)13(22-15(12)19-10-18-14)16(21)20-8-5-4-6-9-20/h3,10H,1,4-9H2,2H3,(H,17,18,19)
• InChIKey: XPGSSMRGAOSGAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-6-(piperidine-1-carbonyl)-N-(prop-2-en-1-yl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: 5-methyl-6-(piperidine-1-carbonyl)-N-(prop-2-en-1-yl)thieno[2,3-d]pyrimidin-4-amine
• Synonyms: N-allyl-5-methyl-6-(1-piperidinylcarbonyl)thieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.973097
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.884492
• LogD (pH = 7.4): 2.885909
• Log P: 2.8859272
• Molar Refractivity: 91.5241 cm^3
• Polarizability: 33.5717 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.93
• LOG S: -4.33
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4