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

• ChemBase ID: 498102
• Molecular Formular: C23H33N5O2S
• Molecular Mass: 443.60542
• Monoisotopic Mass: 443.23549632
• SMILES: c1(c(c2c(s1)ncnc2NCCCN1C(=O)CCC1)C)C(=O)NC1CCCCCCC1
• Canonical SMILES: O=C1CCCN1CCCNc1ncnc2c1c(C)c(s2)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C23H33N5O2S/c1-16-19-21(24-12-8-14-28-13-7-11-18(28)29)25-15-26-23(19)31-20(16)22(30)27-17-9-5-3-2-4-6-10-17/h15,17H,2-14H2,1H3,(H,27,30)(H,24,25,26)
• InChIKey: DAZISQHDQDZOSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.737447
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.299976
• LogD (pH = 7.4): 3.3015246
• Log P: 3.3015447
• Molar Refractivity: 125.5899 cm^3
• Polarizability: 47.19605 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.44
• LOG S: -5.37
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 7