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

• ChemBase ID: 637633
• Molecular Formular: C22H27N5OS
• Molecular Mass: 409.54768
• Monoisotopic Mass: 409.19363151
• SMILES: c1(c(c2c(s1)ncnc2NCCc1ncccc1)C)C(=O)NCC1CCCCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCCc1ccccn1)ncn2)NCC1CCCCC1
• InChI: InChI=1S/C22H27N5OS/c1-15-18-20(24-12-10-17-9-5-6-11-23-17)26-14-27-22(18)29-19(15)21(28)25-13-16-7-3-2-4-8-16/h5-6,9,11,14,16H,2-4,7-8,10,12-13H2,1H3,(H,25,28)(H,24,26,27)
• InChIKey: QKFVKIQPSJWOLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.626758
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.7711008
• LogD (pH = 7.4): 4.015885
• Log P: 4.0202036
• Molar Refractivity: 117.7006 cm^3
• Polarizability: 44.268192 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: 4.52
• LOG S: -6.64
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 7