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

• ChemBase ID: 817791
• Molecular Formular: C22H25N5OS
• Molecular Mass: 407.5318
• Monoisotopic Mass: 407.17798145
• SMILES: c1(c(c2c(s1)ncnc2NCc1ncccc1)C)C(=O)NCCC1=CCCCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NCc1ccccn1)NCCC1=CCCCC1
• InChI: InChI=1S/C22H25N5OS/c1-15-18-20(25-13-17-9-5-6-11-23-17)26-14-27-22(18)29-19(15)21(28)24-12-10-16-7-3-2-4-8-16/h5-7,9,11,14H,2-4,8,10,12-13H2,1H3,(H,24,28)(H,25,26,27)
• InChIKey: HBYYNXIZFCNMOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.619234
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.739975
• LogD (pH = 7.4): 3.7441728
• Log P: 3.7442265
• Molar Refractivity: 118.5292 cm^3
• Polarizability: 44.099262 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.92
• LOG S: -6.65
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 7