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

• ChemBase ID: 553446
• Molecular Formular: C22H25N5OS
• Molecular Mass: 407.5318
• Monoisotopic Mass: 407.17798145
• SMILES: c1(c(c2c(s1)ncnc2NCCC1=CCCCC1)C)C(=O)NCc1ccncc1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCCC1=CCCCC1)ncn2)NCc1ccncc1
• InChI: InChI=1S/C22H25N5OS/c1-15-18-20(24-12-9-16-5-3-2-4-6-16)26-14-27-22(18)29-19(15)21(28)25-13-17-7-10-23-11-8-17/h5,7-8,10-11,14H,2-4,6,9,12-13H2,1H3,(H,25,28)(H,24,26,27)
• InChIKey: CTWJGVSFSYIRGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.562595
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.5515115
• LogD (pH = 7.4): 3.661114
• Log P: 3.6627545
• Molar Refractivity: 119.0514 cm^3
• Polarizability: 44.098217 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: 4.44
• LOG S: -6.43
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 7