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

• ChemBase ID: 695429
• Molecular Formular: C19H26N4O2S
• Molecular Mass: 374.50034
• Monoisotopic Mass: 374.17764709
• SMILES: c1(c(c2c(s1)ncnc2NCCC1=CCCCC1)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1sc2c(c1C)c(NCCC1=CCCCC1)ncn2
• InChI: InChI=1S/C19H26N4O2S/c1-13-15-17(20-9-8-14-6-4-3-5-7-14)22-12-23-19(15)26-16(13)18(24)21-10-11-25-2/h6,12H,3-5,7-11H2,1-2H3,(H,21,24)(H,20,22,23)
• InChIKey: MDLIYMRKBJPRNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.598654
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.107417
• LogD (pH = 7.4): 3.1089587
• Log P: 3.1089783
• Molar Refractivity: 107.6392 cm^3
• Polarizability: 39.794113 Å^3
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.03
• LOG S: -5.57
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 7