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

• ChemBase ID: 656673
• Molecular Formular: C21H25N5O2S
• Molecular Mass: 411.5205
• Monoisotopic Mass: 411.17289607
• SMILES: c1(c(c2c(s1)ncnc2NCCC1=CCCCC1)C)C(=O)NCc1onc(c1)C
• Canonical SMILES: Cc1noc(c1)CNC(=O)c1sc2c(c1C)c(NCCC1=CCCCC1)ncn2
• InChI: InChI=1S/C21H25N5O2S/c1-13-10-16(28-26-13)11-23-20(27)18-14(2)17-19(24-12-25-21(17)29-18)22-9-8-15-6-4-3-5-7-15/h6,10,12H,3-5,7-9,11H2,1-2H3,(H,23,27)(H,22,24,25)
• InChIKey: DISMTZABFROLIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.304148
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.2947814
• LogD (pH = 7.4): 3.296324
• Log P: 3.2963436
• Molar Refractivity: 117.1193 cm^3
• Polarizability: 42.76946 Å^3
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.41
• LOG S: -6.65
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 7