4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-N,5-dimethyl-N-(propan-2-yl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 564195
• Molecular Formular: C20H28N4OS
• Molecular Mass: 372.52752
• Monoisotopic Mass: 372.19838254
• SMILES: c1(c(c2c(s1)ncnc2NCCC1=CCCCC1)C)C(=O)N(C(C)C)C
• Canonical SMILES: CC(N(C(=O)c1sc2c(c1C)c(NCCC1=CCCCC1)ncn2)C)C
• InChI: InChI=1S/C20H28N4OS/c1-13(2)24(4)20(25)17-14(3)16-18(22-12-23-19(16)26-17)21-11-10-15-8-6-5-7-9-15/h8,12-13H,5-7,9-11H2,1-4H3,(H,21,22,23)
• InChIKey: WKKSESHQFIAIFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-N,5-dimethyl-N-(propan-2-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-N-isopropyl-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: 4-{[2-(1-cyclohexen-1-yl)ethyl]amino}-N-isopropyl-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.033289
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1514726
• LogD (pH = 7.4): 4.1529937
• Log P: 4.1530128
• Molar Refractivity: 110.6598 cm^3
• Polarizability: 40.929775 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.5
• LOG S: -5.91
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5