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

• ChemBase ID: 404112
• Molecular Formular: C23H27N5OS
• Molecular Mass: 421.55838
• Monoisotopic Mass: 421.19363151
• SMILES: c1(c(c2c(s1)ncnc2NCCC1=CCCCC1)C)C(=O)NCCc1ncccc1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCCC1=CCCCC1)ncn2)NCCc1ccccn1
• InChI: InChI=1S/C23H27N5OS/c1-16-19-21(25-13-10-17-7-3-2-4-8-17)27-15-28-23(19)30-20(16)22(29)26-14-11-18-9-5-6-12-24-18/h5-7,9,12,15H,2-4,8,10-11,13-14H2,1H3,(H,26,29)(H,25,27,28)
• InChIKey: FAEWDXFUBJDVQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.625237
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.93568
• LogD (pH = 7.4): 3.9806347
• Log P: 3.981239
• Molar Refractivity: 123.2286 cm^3
• Polarizability: 45.94156 Å^3
• Polar Surface Area: 79.8 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: 4.57
• LOG S: -7.16
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 8