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

• ChemBase ID: 547547
• Molecular Formular: C17H22N4OS
• Molecular Mass: 330.44778
• Monoisotopic Mass: 330.15143234
• SMILES: c1(c(c2c(s1)ncnc2NCC=C)C)C(=O)N1C(C)CCCC1
• Canonical SMILES: C=CCNc1ncnc2c1c(C)c(s2)C(=O)N1CCCCC1C
• InChI: InChI=1S/C17H22N4OS/c1-4-8-18-15-13-12(3)14(23-16(13)20-10-19-15)17(22)21-9-6-5-7-11(21)2/h4,10-11H,1,5-9H2,2-3H3,(H,18,19,20)
• InChIKey: MSCRGNYLYVKLMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.972866
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3010693
• LogD (pH = 7.4): 3.302484
• Log P: 3.3025022
• Molar Refractivity: 95.9429 cm^3
• Polarizability: 35.41019 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: 3.45
• LOG S: -4.56
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4