1-(3-{[5-methyl-6-(piperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-yl]amino}propyl)pyrrolidin-2-one

• ChemBase ID: 445366
• Molecular Formular: C20H27N5O2S
• Molecular Mass: 401.52568
• Monoisotopic Mass: 401.18854613
• SMILES: c1(c(c2c(s1)ncnc2NCCCN1C(=O)CCC1)C)C(=O)N1CCCCC1
• Canonical SMILES: O=C1CCCN1CCCNc1ncnc2c1c(C)c(s2)C(=O)N1CCCCC1
• InChI: InChI=1S/C20H27N5O2S/c1-14-16-18(21-8-6-12-24-11-5-7-15(24)26)22-13-23-19(16)28-17(14)20(27)25-9-3-2-4-10-25/h13H,2-12H2,1H3,(H,21,22,23)
• InChIKey: NUTIWPWJSSRLAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[5-methyl-6-(piperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-yl]amino}propyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(3-{[5-methyl-6-(piperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-yl]amino}propyl)pyrrolidin-2-one
• Synonyms: 1-(3-{[5-methyl-6-(1-piperidinylcarbonyl)thieno[2,3-d]pyrimidin-4-yl]amino}propyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.212791
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6856304
• LogD (pH = 7.4): 1.6871594
• Log P: 1.6871789
• Molar Refractivity: 112.4124 cm^3
• Polarizability: 41.688 Å^3
• Polar Surface Area: 78.43 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: 2.18
• LOG S: -3.95
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6