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

• ChemBase ID: 680284
• Molecular Formular: C22H27N5O2S
• Molecular Mass: 425.54708
• Monoisotopic Mass: 425.18854613
• SMILES: c1(c(c2c(s1)ncnc2NCCC1=CCCCC1)C)C(=O)N(C(c1nocc1)C)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1C)c(NCCC1=CCCCC1)ncn2)C(c1nocc1)C
• InChI: InChI=1S/C22H27N5O2S/c1-14-18-20(23-11-9-16-7-5-4-6-8-16)24-13-25-21(18)30-19(14)22(28)27(3)15(2)17-10-12-29-26-17/h7,10,12-13,15H,4-6,8-9,11H2,1-3H3,(H,23,24,25)
• InChIKey: XIURVDNLAKNNBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.03285
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.117349
• LogD (pH = 7.4): 4.118865
• Log P: 4.1188846
• Molar Refractivity: 121.5187 cm^3
• Polarizability: 44.683533 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.13
• LOG S: -5.76
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 7