N-[2-(3-chlorophenyl)ethyl]-5-methyl-4-{[3-(2-oxopyrrolidin-1-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 330850
• Molecular Formular: C23H26ClN5O2S
• Molecular Mass: 472.00284
• Monoisotopic Mass: 471.14957378
• SMILES: c1(c(c2c(s1)ncnc2NCCCN1C(=O)CCC1)C)C(=O)NCCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCNC(=O)c1sc2c(c1C)c(NCCCN1CCCC1=O)ncn2
• InChI: InChI=1S/C23H26ClN5O2S/c1-15-19-21(25-9-4-12-29-11-3-7-18(29)30)27-14-28-23(19)32-20(15)22(31)26-10-8-16-5-2-6-17(24)13-16/h2,5-6,13-14H,3-4,7-12H2,1H3,(H,26,31)(H,25,27,28)
• InChIKey: IGYKUNNSDVETLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-chlorophenyl)ethyl]-5-methyl-4-{[3-(2-oxopyrrolidin-1-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-[2-(3-chlorophenyl)ethyl]-5-methyl-4-{[3-(2-oxopyrrolidin-1-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N-[2-(3-chlorophenyl)ethyl]-5-methyl-4-{[3-(2-oxo-1-pyrrolidinyl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.626073
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.2287447
• LogD (pH = 7.4): 3.230296
• Log P: 3.2303157
• Molar Refractivity: 129.5461 cm^3
• Polarizability: 48.351776 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.1
• LOG S: -6.2
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 9